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

C24H36N2O5 — CID 67519828

IUPACmethyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(c(O)c(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O5/c1-3-4-16-26-18-13-9-6-5-8-12-17(18)20(27)19(22(26)29)21(28)25-24(23(30)31-2)14-10-7-11-15-24/h27H,3-16H2,1-2H3,(H,25,28)
InChIKeyJNVRFYWPJJCKEQ-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.62
Rot. Bonds6

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

methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 67519828) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID67519828
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Namemethyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(c(O)c(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O5/c1-3-4-16-26-18-13-9-6-5-8-12-17(18)20(27)19(22(26)29)21(28)25-24(23(30)31-2)14-10-7-11-15-24/h27H,3-16H2,1-2H3,(H,25,28)
InChIKeyJNVRFYWPJJCKEQ-UHFFFAOYSA-N
XLogP3.62
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 67519828) is methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is CCCCn1c2c(c(O)c(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is JNVRFYWPJJCKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-3-4-16-26-18-13-9-6-5-8-12-17(18)20(27)19(22(26)29)21(28)25-24(23(30)31-2)14-10-7-11-15-24/h27H,3-16H2,1-2H3,(H,25,28).
What are the key properties of methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).