N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide

C34H36ClN3O9 — CID 163094287

IUPACN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NC2CCN(CC(N)=O)CC2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C34H36ClN3O9/c1-17-13-23-27(32(41)34(17)33(42)28-22(44-3)15-24(45-4)29(35)31(28)47-34)21(30(46-23)18-5-7-20(43-2)8-6-18)14-26(40)37-19-9-11-38(12-10-19)16-25(36)39/h5-8,15,17,19H,9-14,16H2,1-4H3,(H2,36,39)(H,37,40)
InChIKeyIFEHGSYANQVTHZ-UHFFFAOYSA-N
MW666.13 g/mol
LogP3.62
Rot. Bonds9

About N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide (PubChem CID 163094287) has the molecular formula C34H36ClN3O9 and a molecular weight of 666.13 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
PubChem CID163094287
Molecular FormulaC34H36ClN3O9
Molecular Weight666.13 g/mol
Exact Mass665.21
IUPAC NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NC2CCN(CC(N)=O)CC2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C34H36ClN3O9/c1-17-13-23-27(32(41)34(17)33(42)28-22(44-3)15-24(45-4)29(35)31(28)47-34)21(30(46-23)18-5-7-20(43-2)8-6-18)14-26(40)37-19-9-11-38(12-10-19)16-25(36)39/h5-8,15,17,19H,9-14,16H2,1-4H3,(H2,36,39)(H,37,40)
InChIKeyIFEHGSYANQVTHZ-UHFFFAOYSA-N
XLogP3.62
TPSA159.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.13
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide with MolForge

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Related Compounds

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide
CID 162911976
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 162925898
(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
CID 137243631
(2S,5'R)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
CID 144564119
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide
CID 118254198
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093153
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 134047684
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
CID 127253356
N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
CID 134090297
(3'E)-7-chloro-1'-ethylsulfanyl-3'-hydroxyimino-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 134090294

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide (CID 163094287) is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NC2CCN(CC(N)=O)CC2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
The InChIKey is IFEHGSYANQVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O9/c1-17-13-23-27(32(41)34(17)33(42)28-22(44-3)15-24(45-4)29(35)31(28)47-34)21(30(46-23)18-5-7-20(43-2)8-6-18)14-26(40)37-19-9-11-38(12-10-19)16-25(36)39/h5-8,15,17,19H,9-14,16H2,1-4H3,(H2,36,39)(H,37,40).
What are the key properties of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide?
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide has a molecular weight of 666.13 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]acetamide is sourced from PubChem (CID 163094287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).