2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

C26H29N3O2S — CID 92749398

IUPAC2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCCC[C@H](NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)c1cccs1
InChIInChI=1S/C26H29N3O2S/c1-2-9-21(22-14-8-15-32-22)28-25(30)23-18-12-6-7-13-20(18)27-24-19(23)16-29(26(24)31)17-10-4-3-5-11-17/h6-8,12-15,17,21H,2-5,9-11,16H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyJYUYKBMOBIHXJX-NRFANRHFSA-N
MW447.60 g/mol
LogP5.86
Rot. Bonds6

About 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide

2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (PubChem CID 92749398) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
PubChem CID92749398
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
SMILESCCC[C@H](NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)c1cccs1
InChIInChI=1S/C26H29N3O2S/c1-2-9-21(22-14-8-15-32-22)28-25(30)23-18-12-6-7-13-20(18)27-24-19(23)16-29(26(24)31)17-10-4-3-5-11-17/h6-8,12-15,17,21H,2-5,9-11,16H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyJYUYKBMOBIHXJX-NRFANRHFSA-N
XLogP5.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide with MolForge

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Related Compounds

2-cyclohexyl-9-(3-methylpiperidine-1-carbonyl)-1H-pyrrolo[3,4-b]quinolin-3-one
CID 46338440
2-cyclohexyl-N-[2-(dimethylamino)ethyl]-N-ethyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
CID 50791828
N-(5-chloro-2-methoxyphenyl)-2-cyclohexyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
CID 46338427
N-(5-chloro-2-methylphenyl)-2-cyclohexyl-N-methyl-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
CID 46338464
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-[(1R)-1-thiophen-2-ylbutyl]benzamide
CID 92869678
6-oxo-N-(1-thiophen-2-ylbutyl)-1H-pyridine-3-carboxamide
CID 61381400
2-fluoro-6-hydroxy-N-(1-thiophen-2-ylbutyl)benzamide
CID 104917044
4-(methylamino)-N-(1-thiophen-2-ylbutyl)benzamide
CID 62173495
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 10165926
3-amino-N-(1-thiophen-2-ylbutyl)cyclohexane-1-carboxamide
CID 63045756
4-(1-methyl-6-oxopyridazin-3-yl)-N-[(1S)-1-thiophen-2-ylbutyl]benzamide
CID 125439641

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The IUPAC name of 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide (CID 92749398) is 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is CCC[C@H](NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)c1cccs1.
What is the InChIKey of 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
The InChIKey is JYUYKBMOBIHXJX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-2-9-21(22-14-8-15-32-22)28-25(30)23-18-12-6-7-13-20(18)27-24-19(23)16-29(26(24)31)17-10-4-3-5-11-17/h6-8,12-15,17,21H,2-5,9-11,16H2,1H3,(H,28,30)/t21-/m0/s1.
What are the key properties of 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide?
2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-oxo-N-[(1S)-1-thiophen-2-ylbutyl]-1H-pyrrolo[3,4-b]quinoline-9-carboxamide is sourced from PubChem (CID 92749398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).