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

C23H34N2O4 — CID 67519740

IUPAC2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O4/c1-2-3-14-25-20-13-7-5-4-6-10-16(20)15-18(22(25)27)21(26)24-19-12-9-8-11-17(19)23(28)29/h15,17,19H,2-14H2,1H3,(H,24,26)(H,28,29)
InChIKeyRKUAHRCZSHENSB-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds6

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

2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 67519740) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID67519740
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O4/c1-2-3-14-25-20-13-7-5-4-6-10-16(20)15-18(22(25)27)21(26)24-19-12-9-8-11-17(19)23(28)29/h15,17,19H,2-14H2,1H3,(H,24,26)(H,28,29)
InChIKeyRKUAHRCZSHENSB-UHFFFAOYSA-N
XLogP3.68
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 67519740) is 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2.
What is the InChIKey of 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RKUAHRCZSHENSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-2-3-14-25-20-13-7-5-4-6-10-16(20)15-18(22(25)27)21(26)24-19-12-9-8-11-17(19)23(28)29/h15,17,19H,2-14H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67519740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).