1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C27H31N3O4 — CID 69474974

IUPAC1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C27H31N3O4/c28-17-19-10-12-20(13-11-19)18-30-23-9-5-2-1-4-8-21(23)16-22(25(30)32)24(31)29-27(26(33)34)14-6-3-7-15-27/h10-13,16H,1-9,14-15,18H2,(H,29,31)(H,33,34)
InChIKeyMKVPTJLTRWCDOY-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.94
Rot. Bonds5

About 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69474974) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69474974
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C27H31N3O4/c28-17-19-10-12-20(13-11-19)18-30-23-9-5-2-1-4-8-21(23)16-22(25(30)32)24(31)29-27(26(33)34)14-6-3-7-15-27/h10-13,16H,1-9,14-15,18H2,(H,29,31)(H,33,34)
InChIKeyMKVPTJLTRWCDOY-UHFFFAOYSA-N
XLogP3.94
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69474974) is 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is N#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1.
What is the InChIKey of 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MKVPTJLTRWCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c28-17-19-10-12-20(13-11-19)18-30-23-9-5-2-1-4-8-21(23)16-22(25(30)32)24(31)29-27(26(33)34)14-6-3-7-15-27/h10-13,16H,1-9,14-15,18H2,(H,29,31)(H,33,34).
What are the key properties of 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69474974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).