N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide

C29H27N7O2 — CID 122690695

IUPACN-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H27N7O2/c1-18(37)36-12-7-21(17-36)34-29(38)23-5-8-30-16-26(23)33-22-14-24(28-25(15-22)31-9-10-32-28)20-4-3-19-6-11-35(2)27(19)13-20/h3-6,8-11,13-16,21,33H,7,12,17H2,1-2H3,(H,34,38)
InChIKeyLYGSZPURNMQRJM-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.28
Rot. Bonds5

About N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide

N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide (PubChem CID 122690695) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
PubChem CID122690695
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC NameN-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H27N7O2/c1-18(37)36-12-7-21(17-36)34-29(38)23-5-8-30-16-26(23)33-22-14-24(28-25(15-22)31-9-10-32-28)20-4-3-19-6-11-35(2)27(19)13-20/h3-6,8-11,13-16,21,33H,7,12,17H2,1-2H3,(H,34,38)
InChIKeyLYGSZPURNMQRJM-UHFFFAOYSA-N
XLogP4.28
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide?
The IUPAC name of N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide (CID 122690695) is N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide is CC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide?
The InChIKey is LYGSZPURNMQRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-18(37)36-12-7-21(17-36)34-29(38)23-5-8-30-16-26(23)33-22-14-24(28-25(15-22)31-9-10-32-28)20-4-3-19-6-11-35(2)27(19)13-20/h3-6,8-11,13-16,21,33H,7,12,17H2,1-2H3,(H,34,38).
What are the key properties of N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide?
N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpyrrolidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 122690695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).