4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide

C31H26N6O2 — CID 67235835

IUPAC4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNc2ccccn2)cc1
InChIInChI=1S/C31H26N6O2/c1-39-27-12-11-24-30(23-17-25(36-19-26(23)37-24)22-5-4-13-32-18-22)29(27)20-7-9-21(10-8-20)31(38)35-16-15-34-28-6-2-3-14-33-28/h2-14,17-19,37H,15-16H2,1H3,(H,33,34)(H,35,38)
InChIKeyLQDDHNUWBUKZGZ-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.69
Rot. Bonds8

About 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide

4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide (PubChem CID 67235835) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide
PubChem CID67235835
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNc2ccccn2)cc1
InChIInChI=1S/C31H26N6O2/c1-39-27-12-11-24-30(23-17-25(36-19-26(23)37-24)22-5-4-13-32-18-22)29(27)20-7-9-21(10-8-20)31(38)35-16-15-34-28-6-2-3-14-33-28/h2-14,17-19,37H,15-16H2,1H3,(H,33,34)(H,35,38)
InChIKeyLQDDHNUWBUKZGZ-UHFFFAOYSA-N
XLogP5.69
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide
CID 67236373
[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67235332
13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44547846
N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
CID 46917277
6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
CID 67235616
12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354691
4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one
CID 147706001
4-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 59672655
6-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
CID 67235844
4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44548154
3-methyl-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 20820016
3-methoxy-4-(1-methylpiperidin-4-yl)oxy-N-[2-(pyridin-3-ylamino)ethyl]benzamide
CID 72928105

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide (CID 67235835) is 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide is COc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNc2ccccn2)cc1.
What is the InChIKey of 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide?
The InChIKey is LQDDHNUWBUKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-39-27-12-11-24-30(23-17-25(36-19-26(23)37-24)22-5-4-13-32-18-22)29(27)20-7-9-21(10-8-20)31(38)35-16-15-34-28-6-2-3-14-33-28/h2-14,17-19,37H,15-16H2,1H3,(H,33,34)(H,35,38).
What are the key properties of 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide?
4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide has a molecular weight of 514.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 67235835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).