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

C29H29N7O — CID 122690672

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
SMILESCN1CCC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H29N7O/c1-35-11-6-19(18-35)16-33-29(37)23-5-8-30-17-26(23)34-22-14-24(28-25(15-22)31-9-10-32-28)21-4-3-20-7-12-36(2)27(20)13-21/h3-5,7-10,12-15,17,19,34H,6,11,16,18H2,1-2H3,(H,33,37)
InChIKeyHOOQIXYPPUPSGW-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.61
Rot. Bonds6

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

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 122690672) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
PubChem CID122690672
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
SMILESCN1CCC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H29N7O/c1-35-11-6-19(18-35)16-33-29(37)23-5-8-30-17-26(23)34-22-14-24(28-25(15-22)31-9-10-32-28)21-4-3-20-7-12-36(2)27(20)13-21/h3-5,7-10,12-15,17,19,34H,6,11,16,18H2,1-2H3,(H,33,37)
InChIKeyHOOQIXYPPUPSGW-UHFFFAOYSA-N
XLogP4.61
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.61
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 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide (CID 122690672) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide is CN1CCC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is HOOQIXYPPUPSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-35-11-6-19(18-35)16-33-29(37)23-5-8-30-17-26(23)34-22-14-24(28-25(15-22)31-9-10-32-28)21-4-3-20-7-12-36(2)27(20)13-21/h3-5,7-10,12-15,17,19,34H,6,11,16,18H2,1-2H3,(H,33,37).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 122690672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).