2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide

C112H125Cl2N11O15 — CID 159705723

IUPAC2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESC=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C31H37N3O4.C30H35N3O4.C26H27ClN2O4.C25H26ClN3O3/c1-21-4-3-5-28(29(35)14-21)34-20-26-16-24(8-9-27(26)31(34)37)18-32-30(36)17-23-7-6-22(2)25(15-23)19-33-10-12-38-13-11-33;1-21-4-2-7-27(28(34)14-21)33-20-25-16-23(8-9-26(25)30(33)36)18-31-29(35)17-22-5-3-6-24(15-22)19-32-10-12-37-13-11-32;1-16-4-3-5-22(23(30)10-16)29-15-19-11-18(6-8-20(19)26(29)32)14-28-25(31)13-17-7-9-24(33-2)21(27)12-17;1-15-4-3-5-22(23(30)10-15)29-14-18-11-17(7-9-20(18)24(29)31)13-27-25(32)28-19-8-6-16(2)21(26)12-19/h6-9,15-16,28H,1,3-5,10-14,17-20H2,2H3,(H,32,36);3,5-6,8-9,15-16,27H,1-2,4,7,10-14,17-20H2,(H,31,35);6-9,11-12,22H,1,3-5,10,13-15H2,2H3,(H,28,31);6-9,11-12,22H,1,3-5,10,13-14H2,2H3,(H2,27,28,32)
InChIKeyMYEJTZMSKHUNBX-UHFFFAOYSA-N
MW1936.20 g/mol
LogP16.34
Rot. Bonds24

About 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide

2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 159705723) has the molecular formula C112H125Cl2N11O15 and a molecular weight of 1936.20 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide
PubChem CID159705723
Molecular FormulaC112H125Cl2N11O15
Molecular Weight1936.20 g/mol
Exact Mass1933.87
IUPAC Name2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESC=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C31H37N3O4.C30H35N3O4.C26H27ClN2O4.C25H26ClN3O3/c1-21-4-3-5-28(29(35)14-21)34-20-26-16-24(8-9-27(26)31(34)37)18-32-30(36)17-23-7-6-22(2)25(15-23)19-33-10-12-38-13-11-33;1-21-4-2-7-27(28(34)14-21)33-20-25-16-23(8-9-26(25)30(33)36)18-31-29(35)17-22-5-3-6-24(15-22)19-32-10-12-37-13-11-32;1-16-4-3-5-22(23(30)10-16)29-15-19-11-18(6-8-20(19)26(29)32)14-28-25(31)13-17-7-9-24(33-2)21(27)12-17;1-15-4-3-5-22(23(30)10-15)29-14-18-11-17(7-9-20(18)24(29)31)13-27-25(32)28-19-8-6-16(2)21(26)12-19/h6-9,15-16,28H,1,3-5,10-14,17-20H2,2H3,(H,32,36);3,5-6,8-9,15-16,27H,1-2,4,7,10-14,17-20H2,(H,31,35);6-9,11-12,22H,1,3-5,10,13-15H2,2H3,(H,28,31);6-9,11-12,22H,1,3-5,10,13-14H2,2H3,(H2,27,28,32)
InChIKeyMYEJTZMSKHUNBX-UHFFFAOYSA-N
XLogP16.34
TPSA312.12 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.20
LogP ≤ 516.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2-(3-chloro-4-methylphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 158762835
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-4-yl]methyl]urea;1-[(3-chloro-4-methylphenyl)methyl]-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 161266045
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 158256927
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 157208119
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 167647923
[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46199175
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea
CID 158104997

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide (CID 159705723) is 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide is C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide?
The InChIKey is MYEJTZMSKHUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4.C30H35N3O4.C26H27ClN2O4.C25H26ClN3O3/c1-21-4-3-5-28(29(35)14-21)34-20-26-16-24(8-9-27(26)31(34)37)18-32-30(36)17-23-7-6-22(2)25(15-23)19-33-10-12-38-13-11-33;1-21-4-2-7-27(28(34)14-21)33-20-25-16-23(8-9-26(25)30(33)36)18-31-29(35)17-22-5-3-6-24(15-22)19-32-10-12-37-13-11-32;1-16-4-3-5-22(23(30)10-16)29-15-19-11-18(6-8-20(19)26(29)32)14-28-25(31)13-17-7-9-24(33-2)21(27)12-17;1-15-4-3-5-22(23(30)10-15)29-14-18-11-17(7-9-20(18)24(29)31)13-27-25(32)28-19-8-6-16(2)21(26)12-19/h6-9,15-16,28H,1,3-5,10-14,17-20H2,2H3,(H,32,36);3,5-6,8-9,15-16,27H,1-2,4,7,10-14,17-20H2,(H,31,35);6-9,11-12,22H,1,3-5,10,13-15H2,2H3,(H,28,31);6-9,11-12,22H,1,3-5,10,13-14H2,2H3,(H2,27,28,32).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide?
2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 1936.20 g/mol, XLogP of 16.34, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 159705723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).