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

C24H36N2O4 — CID 67519854

IUPACmethyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-3-4-16-26-20-13-9-6-5-8-12-18(20)17-19(22(26)28)21(27)25-24(23(29)30-2)14-10-7-11-15-24/h17H,3-16H2,1-2H3,(H,25,27)
InChIKeyNGCDTGKVZALREC-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.91
Rot. Bonds6

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

methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 67519854) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID67519854
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H36N2O4/c1-3-4-16-26-20-13-9-6-5-8-12-18(20)17-19(22(26)28)21(27)25-24(23(29)30-2)14-10-7-11-15-24/h17H,3-16H2,1-2H3,(H,25,27)
InChIKeyNGCDTGKVZALREC-UHFFFAOYSA-N
XLogP3.91
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(1-butyl-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-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-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 67519854) is methyl 1-[(1-butyl-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-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-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is CCCCn1c2c(cc(C(=O)NC3(C(=O)OC)CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is NGCDTGKVZALREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-4-16-26-20-13-9-6-5-8-12-18(20)17-19(22(26)28)21(27)25-24(23(29)30-2)14-10-7-11-15-24/h17H,3-16H2,1-2H3,(H,25,27).
What are the key properties of methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67519854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).