4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

C31H39N3O4 — CID 75112073

IUPAC4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)C(C)C2CCC3(C)CCC(NC(=O)c4ccc(C#N)cc4)C(C)C3C2O)cc1
InChIInChI=1S/C31H39N3O4/c1-19(29(36)33-18-22-7-11-24(38-4)12-8-22)25-13-15-31(3)16-14-26(20(2)27(31)28(25)35)34-30(37)23-9-5-21(17-32)6-10-23/h5-12,19-20,25-28,35H,13-16,18H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyHKIOXWZXRPBGDJ-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.44
Rot. Bonds7

About 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (PubChem CID 75112073) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
PubChem CID75112073
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)C(C)C2CCC3(C)CCC(NC(=O)c4ccc(C#N)cc4)C(C)C3C2O)cc1
InChIInChI=1S/C31H39N3O4/c1-19(29(36)33-18-22-7-11-24(38-4)12-8-22)25-13-15-31(3)16-14-26(20(2)27(31)28(25)35)34-30(37)23-9-5-21(17-32)6-10-23/h5-12,19-20,25-28,35H,13-16,18H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyHKIOXWZXRPBGDJ-UHFFFAOYSA-N
XLogP4.44
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (CID 75112073) is 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is COc1ccc(CNC(=O)C(C)C2CCC3(C)CCC(NC(=O)c4ccc(C#N)cc4)C(C)C3C2O)cc1.
What is the InChIKey of 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The InChIKey is HKIOXWZXRPBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-19(29(36)33-18-22-7-11-24(38-4)12-8-22)25-13-15-31(3)16-14-26(20(2)27(31)28(25)35)34-30(37)23-9-5-21(17-32)6-10-23/h5-12,19-20,25-28,35H,13-16,18H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide has a molecular weight of 517.67 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is sourced from PubChem (CID 75112073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).