N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C30H39N5O3 — CID 92953458

IUPACN-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESC[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC3CCCCC3)CC2)C1=O)c1ccccc1
InChIInChI=1S/C30H39N5O3/c1-23(24-11-5-2-6-12-24)31-27(36)21-34-22-35(26-15-9-4-10-16-26)30(28(34)37)17-19-33(20-18-30)29(38)32-25-13-7-3-8-14-25/h2,4-6,9-12,15-16,23,25H,3,7-8,13-14,17-22H2,1H3,(H,31,36)(H,32,38)/t23-/m0/s1
InChIKeyJJMCSCQNAQLBJV-QHCPKHFHSA-N
MW517.67 g/mol
LogP4.05
Rot. Bonds6

About N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 92953458) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID92953458
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESC[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC3CCCCC3)CC2)C1=O)c1ccccc1
InChIInChI=1S/C30H39N5O3/c1-23(24-11-5-2-6-12-24)31-27(36)21-34-22-35(26-15-9-4-10-16-26)30(28(34)37)17-19-33(20-18-30)29(38)32-25-13-7-3-8-14-25/h2,4-6,9-12,15-16,23,25H,3,7-8,13-14,17-22H2,1H3,(H,31,36)(H,32,38)/t23-/m0/s1
InChIKeyJJMCSCQNAQLBJV-QHCPKHFHSA-N
XLogP4.05
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-4-oxo-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 93105367
N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3361559
N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522833
2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide
CID 4009437
N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522831
2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide
CID 4038360
3-[2-(cyclopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-(4-propan-2-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3276961
2-[4-oxo-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3547657
2-[8-(4-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-cyclohexylacetamide
CID 46122196
2-[8-(3-methylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 4517571
N-[(2R)-butan-2-yl]-2-[8-(2-methylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 7306751
2-[8-(benzenesulfonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-cyclohexylacetamide
CID 4104485

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 92953458) is N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is C[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC3CCCCC3)CC2)C1=O)c1ccccc1.
What is the InChIKey of N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is JJMCSCQNAQLBJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-23(24-11-5-2-6-12-24)31-27(36)21-34-22-35(26-15-9-4-10-16-26)30(28(34)37)17-19-33(20-18-30)29(38)32-25-13-7-3-8-14-25/h2,4-6,9-12,15-16,23,25H,3,7-8,13-14,17-22H2,1H3,(H,31,36)(H,32,38)/t23-/m0/s1.
What are the key properties of N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 92953458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).