2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C31H34N6O3 — CID 110064885

IUPAC2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCCCCCN(C(=O)c2cccc(-n3cnnc3)c2)Cc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C31H34N6O3/c1-40-21-30(38)37-16-6-4-2-3-5-15-35(31(39)25-9-7-11-28(18-25)36-22-33-34-23-36)20-27-17-24(12-13-29(27)37)26-10-8-14-32-19-26/h7-14,17-19,22-23H,2-6,15-16,20-21H2,1H3
InChIKeySJCKQVLUCONKEB-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.92
Rot. Bonds5

About 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110064885) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
PubChem CID110064885
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCOCC(=O)N1CCCCCCCN(C(=O)c2cccc(-n3cnnc3)c2)Cc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C31H34N6O3/c1-40-21-30(38)37-16-6-4-2-3-5-15-35(31(39)25-9-7-11-28(18-25)36-22-33-34-23-36)20-27-17-24(12-13-29(27)37)26-10-8-14-32-19-26/h7-14,17-19,22-23H,2-6,15-16,20-21H2,1H3
InChIKeySJCKQVLUCONKEB-UHFFFAOYSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-1-[10-[3-[(2-methylimidazol-1-yl)methyl]benzoyl]-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133080360
2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133072572
3-(7-chloro-1-methylbenzimidazol-2-yl)-1-[2-(2-methoxyacetyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]propan-1-one
CID 133080322
2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068448
(3-pyridin-3-ylazetidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72892102
2-methoxy-1-[11-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068394
2-methoxy-1-[10-[(2-methoxyphenyl)methyl]-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110065092
2-methoxy-1-[10-[(4-propoxyphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110062998
2-methoxy-1-[10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110062995
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 133072818
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
[(3R)-3-[6-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 129455824

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110064885) is 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is COCC(=O)N1CCCCCCCN(C(=O)c2cccc(-n3cnnc3)c2)Cc2cc(-c3cccnc3)ccc21.
What is the InChIKey of 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The InChIKey is SJCKQVLUCONKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-40-21-30(38)37-16-6-4-2-3-5-15-35(31(39)25-9-7-11-28(18-25)36-22-33-34-23-36)20-27-17-24(12-13-29(27)37)26-10-8-14-32-19-26/h7-14,17-19,22-23H,2-6,15-16,20-21H2,1H3.
What are the key properties of 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 538.65 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[14-pyridin-3-yl-10-[3-(1,2,4-triazol-4-yl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110064885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).