1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C41H54N4O4 — CID 158595291

IUPAC1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3c(n(CCCC)c2=O)CCCCCC3)c1.CCCCn1c2c(cc(C(=O)NC)c1=O)CCCCCC2
InChIInChI=1S/C24H28N2O2.C17H26N2O2/c1-3-5-15-26-22-14-9-7-6-8-12-19(22)17-21(24(26)28)23(27)25-20-13-10-11-18(4-2)16-20;1-3-4-11-19-15-10-8-6-5-7-9-13(15)12-14(17(19)21)16(20)18-2/h2,10-11,13,16-17H,3,5-9,12,14-15H2,1H3,(H,25,27);12H,3-11H2,1-2H3,(H,18,20)
InChIKeyHUYKZAXGNJFOGD-UHFFFAOYSA-N
MW666.91 g/mol
LogP7.21
Rot. Bonds9

About 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 158595291) has the molecular formula C41H54N4O4 and a molecular weight of 666.91 g/mol. Its IUPAC name is 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID158595291
Molecular FormulaC41H54N4O4
Molecular Weight666.91 g/mol
Exact Mass666.41
IUPAC Name1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3c(n(CCCC)c2=O)CCCCCC3)c1.CCCCn1c2c(cc(C(=O)NC)c1=O)CCCCCC2
InChIInChI=1S/C24H28N2O2.C17H26N2O2/c1-3-5-15-26-22-14-9-7-6-8-12-19(22)17-21(24(26)28)23(27)25-20-13-10-11-18(4-2)16-20;1-3-4-11-19-15-10-8-6-5-7-9-13(15)12-14(17(19)21)16(20)18-2/h2,10-11,13,16-17H,3,5-9,12,14-15H2,1H3,(H,25,27);12H,3-11H2,1-2H3,(H,18,20)
InChIKeyHUYKZAXGNJFOGD-UHFFFAOYSA-N
XLogP7.21
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-oxo-N-(pyridin-4-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587719
1-butyl-N-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587722
1-butyl-N-[(4-methoxyphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587757
1-butyl-2-oxo-N-(pyridin-3-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587717
1-butyl-2-oxo-N-(2-phenylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 23587792
1-butyl-2-oxo-N-(2-pyridin-4-ylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587711
1-butyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 67523007
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
1-butyl-N-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587747
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 158595291) is 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is C#Cc1cccc(NC(=O)c2cc3c(n(CCCC)c2=O)CCCCCC3)c1.CCCCn1c2c(cc(C(=O)NC)c1=O)CCCCCC2.
What is the InChIKey of 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is HUYKZAXGNJFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.C17H26N2O2/c1-3-5-15-26-22-14-9-7-6-8-12-19(22)17-21(24(26)28)23(27)25-20-13-10-11-18(4-2)16-20;1-3-4-11-19-15-10-8-6-5-7-9-13(15)12-14(17(19)21)16(20)18-2/h2,10-11,13,16-17H,3,5-9,12,14-15H2,1H3,(H,25,27);12H,3-11H2,1-2H3,(H,18,20).
What are the key properties of 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 666.91 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(3-ethynylphenyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide;1-butyl-N-methyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 158595291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).