N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C31H40N4O5 — CID 3284660

IUPACN-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCCC2)CN3c2ccccc2)c(OC)c1
InChIInChI=1S/C31H40N4O5/c1-39-25-13-14-26(27(19-25)40-2)29(37)33-17-15-31(16-18-33)30(38)34(22-35(31)24-11-7-4-8-12-24)21-28(36)32-20-23-9-5-3-6-10-23/h4,7-8,11-14,19,23H,3,5-6,9-10,15-18,20-22H2,1-2H3,(H,32,36)
InChIKeyGCQAUYNANZDAAM-UHFFFAOYSA-N
MW548.68 g/mol
LogP3.68
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 3284660) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
PubChem CID3284660
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC NameN-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCCC2)CN3c2ccccc2)c(OC)c1
InChIInChI=1S/C31H40N4O5/c1-39-25-13-14-26(27(19-25)40-2)29(37)33-17-15-31(16-18-33)30(38)34(22-35(31)24-11-7-4-8-12-24)21-28(36)32-20-23-9-5-3-6-10-23/h4,7-8,11-14,19,23H,3,5-6,9-10,15-18,20-22H2,1-2H3,(H,32,36)
InChIKeyGCQAUYNANZDAAM-UHFFFAOYSA-N
XLogP3.68
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 3284660) is N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCCC2)CN3c2ccccc2)c(OC)c1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is GCQAUYNANZDAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-39-25-13-14-26(27(19-25)40-2)29(37)33-17-15-31(16-18-33)30(38)34(22-35(31)24-11-7-4-8-12-24)21-28(36)32-20-23-9-5-3-6-10-23/h4,7-8,11-14,19,23H,3,5-6,9-10,15-18,20-22H2,1-2H3,(H,32,36).
What are the key properties of N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 548.68 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 3284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).