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

C28H42N2O4 — CID 67519778

IUPAC2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C28H42N2O4/c31-25(32)18-28(15-9-4-10-16-28)20-29-26(33)23-17-22-13-7-1-2-8-14-24(22)30(27(23)34)19-21-11-5-3-6-12-21/h17,21H,1-16,18-20H2,(H,29,33)(H,31,32)
InChIKeyUTZLKGWUVALMMZ-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.24
Rot. Bonds7

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

2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 67519778) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID67519778
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CCCCC1
InChIInChI=1S/C28H42N2O4/c31-25(32)18-28(15-9-4-10-16-28)20-29-26(33)23-17-22-13-7-1-2-8-14-24(22)30(27(23)34)19-21-11-5-3-6-12-21/h17,21H,1-16,18-20H2,(H,29,33)(H,31,32)
InChIKeyUTZLKGWUVALMMZ-UHFFFAOYSA-N
XLogP5.24
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.24
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]methyl]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]methyl]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]methyl]cyclohexyl]acetic acid (CID 67519778) is 2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]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]methyl]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]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=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]methyl]cyclohexyl]acetic acid?
The InChIKey is UTZLKGWUVALMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c31-25(32)18-28(15-9-4-10-16-28)20-29-26(33)23-17-22-13-7-1-2-8-14-24(22)30(27(23)34)19-21-11-5-3-6-12-21/h17,21H,1-16,18-20H2,(H,29,33)(H,31,32).
What are the key properties of 2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 470.65 g/mol, XLogP of 5.24, 7 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]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67519778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).