2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid

C27H40N2O4 — CID 67520031

IUPAC2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C27H40N2O4/c30-24(31)18-27(15-9-4-10-16-27)28-25(32)22-17-21-13-7-1-2-8-14-23(21)29(26(22)33)19-20-11-5-3-6-12-20/h17,20H,1-16,18-19H2,(H,28,32)(H,30,31)
InChIKeyWYPJAZZIBOEBMS-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.99
Rot. Bonds6

About 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid

2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 67520031) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid
PubChem CID67520031
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C27H40N2O4/c30-24(31)18-27(15-9-4-10-16-27)28-25(32)22-17-21-13-7-1-2-8-14-23(21)29(26(22)33)19-20-11-5-3-6-12-20/h17,20H,1-16,18-19H2,(H,28,32)(H,30,31)
InChIKeyWYPJAZZIBOEBMS-UHFFFAOYSA-N
XLogP4.99
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid (CID 67520031) is 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid is O=C(O)CC1(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1.
What is the InChIKey of 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid?
The InChIKey is WYPJAZZIBOEBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c30-24(31)18-27(15-9-4-10-16-27)28-25(32)22-17-21-13-7-1-2-8-14-23(21)29(26(22)33)19-20-11-5-3-6-12-20/h17,20H,1-16,18-19H2,(H,28,32)(H,30,31).
What are the key properties of 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid?
2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 456.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 67520031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).