1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one

C26H38N2O4 — CID 163808988

IUPAC1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one
SMILESCOC1OC1[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H38N2O4/c1-31-26-23(32-26)22-14-9-15-27(22)24(29)20-16-19-12-7-2-3-8-13-21(19)28(25(20)30)17-18-10-5-4-6-11-18/h16,18,22-23,26H,2-15,17H2,1H3/t22-,23?,26?/m0/s1
InChIKeyNLPIKRZXDWFXAD-MFNHVEPQSA-N
MW442.60 g/mol
LogP4.06
Rot. Bonds5

About 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one

1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one (PubChem CID 163808988) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one
PubChem CID163808988
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one
SMILESCOC1OC1[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H38N2O4/c1-31-26-23(32-26)22-14-9-15-27(22)24(29)20-16-19-12-7-2-3-8-13-21(19)28(25(20)30)17-18-10-5-4-6-11-18/h16,18,22-23,26H,2-15,17H2,1H3/t22-,23?,26?/m0/s1
InChIKeyNLPIKRZXDWFXAD-MFNHVEPQSA-N
XLogP4.06
TPSA64.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one with MolForge

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Related Compounds

1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 69474283
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 67520058
trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 67522317
N-(1-acetamido-2-methyl-1-oxopropan-2-yl)-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 90823052
[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino] 2-(1-methylcyclohexyl)acetate
CID 88852476
1-(cyclohexylmethyl)-N-[1-[2-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 91371103
[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
CID 67519902
2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]acetic acid
CID 67519761
(2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69474147
butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium
CID 67520262
N-[1-[4-(tert-butylsulfonylamino)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 140591639

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one (CID 163808988) is 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one is COC1OC1[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one?
The InChIKey is NLPIKRZXDWFXAD-MFNHVEPQSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-31-26-23(32-26)22-14-9-15-27(22)24(29)20-16-19-12-7-2-3-8-13-21(19)28(25(20)30)17-18-10-5-4-6-11-18/h16,18,22-23,26H,2-15,17H2,1H3/t22-,23?,26?/m0/s1.
What are the key properties of 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one?
1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one has a molecular weight of 442.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[(2S)-2-(3-methoxyoxiran-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-one is sourced from PubChem (CID 163808988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).