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

C29H29N7O — CID 122690935

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
SMILESCN1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)
InChIKeyCZIVVJNETCQZQP-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.75
Rot. Bonds5

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

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide (PubChem CID 122690935) 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-methylpiperidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
PubChem CID122690935
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
SMILESCN1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)
InChIKeyCZIVVJNETCQZQP-UHFFFAOYSA-N
XLogP4.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.75
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-methylpiperidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide (CID 122690935) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide is CN1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide?
The InChIKey is CZIVVJNETCQZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.75, 5 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-methylpiperidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 122690935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).