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

C28H27N7O2 — CID 122691005

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCC4COCCN4)cc4nccnc34)cc21
InChIInChI=1S/C28H27N7O2/c1-35-10-5-18-2-3-19(12-26(18)35)23-13-20(14-24-27(23)32-8-7-31-24)34-25-16-29-6-4-22(25)28(36)33-15-21-17-37-11-9-30-21/h2-8,10,12-14,16,21,30,34H,9,11,15,17H2,1H3,(H,33,36)
InChIKeyHSRKTKSTDXBXJY-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.65
Rot. Bonds6

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

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide (PubChem CID 122691005) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide
PubChem CID122691005
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCC4COCCN4)cc4nccnc34)cc21
InChIInChI=1S/C28H27N7O2/c1-35-10-5-18-2-3-19(12-26(18)35)23-13-20(14-24-27(23)32-8-7-31-24)34-25-16-29-6-4-22(25)28(36)33-15-21-17-37-11-9-30-21/h2-8,10,12-14,16,21,30,34H,9,11,15,17H2,1H3,(H,33,36)
InChIKeyHSRKTKSTDXBXJY-UHFFFAOYSA-N
XLogP3.65
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(morpholin-3-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide (CID 122691005) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide is Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCC4COCCN4)cc4nccnc34)cc21.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide?
The InChIKey is HSRKTKSTDXBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-35-10-5-18-2-3-19(12-26(18)35)23-13-20(14-24-27(23)32-8-7-31-24)34-25-16-29-6-4-22(25)28(36)33-15-21-17-37-11-9-30-21/h2-8,10,12-14,16,21,30,34H,9,11,15,17H2,1H3,(H,33,36).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(morpholin-3-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 122691005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).