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

C77H81Cl2N7O10 — CID 158762835

IUPAC1-(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
SMILESC=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27ClN2O3.C26H28N2O3.C25H26ClN3O4/c1-16-4-3-5-23(24(30)10-16)29-15-20-11-19(8-9-21(20)26(29)32)14-28-25(31)13-18-7-6-17(2)22(27)12-18;1-17-6-8-19(9-7-17)14-25(30)27-15-20-10-11-22-21(13-20)16-28(26(22)31)23-5-3-4-18(2)12-24(23)29;1-15-4-3-5-21(22(30)10-15)29-14-17-11-16(6-8-19(17)24(29)31)13-27-25(32)28-18-7-9-23(33-2)20(26)12-18/h6-9,11-12,23H,1,3-5,10,13-15H2,2H3,(H,28,31);6-11,13,23H,2-5,12,14-16H2,1H3,(H,27,30);6-9,11-12,21H,1,3-5,10,13-14H2,2H3,(H2,27,28,32)
InChIKeyIOWRQKXVTMHPJF-UHFFFAOYSA-N
MW1335.44 g/mol
LogP13.10
Rot. Bonds15

About 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

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 (PubChem CID 158762835) has the molecular formula C77H81Cl2N7O10 and a molecular weight of 1335.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158762835
Molecular FormulaC77H81Cl2N7O10
Molecular Weight1335.44 g/mol
Exact Mass1333.54
IUPAC Name1-(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
SMILESC=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27ClN2O3.C26H28N2O3.C25H26ClN3O4/c1-16-4-3-5-23(24(30)10-16)29-15-20-11-19(8-9-21(20)26(29)32)14-28-25(31)13-18-7-6-17(2)22(27)12-18;1-17-6-8-19(9-7-17)14-25(30)27-15-20-10-11-22-21(13-20)16-28(26(22)31)23-5-3-4-18(2)12-24(23)29;1-15-4-3-5-21(22(30)10-15)29-14-17-11-16(6-8-19(17)24(29)31)13-27-25(32)28-18-7-9-23(33-2)20(26)12-18/h6-9,11-12,23H,1,3-5,10,13-15H2,2H3,(H,28,31);6-11,13,23H,2-5,12,14-16H2,1H3,(H,27,30);6-9,11-12,21H,1,3-5,10,13-14H2,2H3,(H2,27,28,32)
InChIKeyIOWRQKXVTMHPJF-UHFFFAOYSA-N
XLogP13.10
TPSA220.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.44
LogP ≤ 513.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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-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
[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
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
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Cc4ccc(C)cc4)ccc3C2=O)C(=O)C1.C=C1CCCC(N2Cc3cc(CNC(=O)Nc4ccc(OC)c(Cl)c4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is IOWRQKXVTMHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.C26H28N2O3.C25H26ClN3O4/c1-16-4-3-5-23(24(30)10-16)29-15-20-11-19(8-9-21(20)26(29)32)14-28-25(31)13-18-7-6-17(2)22(27)12-18;1-17-6-8-19(9-7-17)14-25(30)27-15-20-10-11-22-21(13-20)16-28(26(22)31)23-5-3-4-18(2)12-24(23)29;1-15-4-3-5-21(22(30)10-15)29-14-17-11-16(6-8-19(17)24(29)31)13-27-25(32)28-18-7-9-23(33-2)20(26)12-18/h6-9,11-12,23H,1,3-5,10,13-15H2,2H3,(H,28,31);6-11,13,23H,2-5,12,14-16H2,1H3,(H,27,30);6-9,11-12,21H,1,3-5,10,13-14H2,2H3,(H2,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 1335.44 g/mol, XLogP of 13.10, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158762835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).