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

C30H37N3O3 — CID 110065092

IUPAC2-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
SMILESCOCC(=O)N1CCCCCCCN(Cc2ccccc2OC)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C30H37N3O3/c1-35-23-30(34)33-19-9-5-3-4-8-18-32(21-26-10-6-7-11-29(26)36-2)22-27-20-25(12-13-28(27)33)24-14-16-31-17-15-24/h6-7,10-17,20H,3-5,8-9,18-19,21-23H2,1-2H3
InChIKeyCNGIXXRPGNKDSQ-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.70
Rot. Bonds6

About 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

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 (PubChem CID 110065092) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID110065092
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name2-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
SMILESCOCC(=O)N1CCCCCCCN(Cc2ccccc2OC)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C30H37N3O3/c1-35-23-30(34)33-19-9-5-3-4-8-18-32(21-26-10-6-7-11-29(26)36-2)22-27-20-25(12-13-28(27)33)24-14-16-31-17-15-24/h6-7,10-17,20H,3-5,8-9,18-19,21-23H2,1-2H3
InChIKeyCNGIXXRPGNKDSQ-UHFFFAOYSA-N
XLogP5.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110075613
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110068240
N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]-1-(2-methoxyphenyl)methanesulfonamide
CID 43955817
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
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
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 155994018
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-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067408
8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene
CID 11104775
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCCCCCCN(Cc2ccccc2OC)Cc2cc(-c3ccncc3)ccc21.
What is the InChIKey of 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?
The InChIKey is CNGIXXRPGNKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-35-23-30(34)33-19-9-5-3-4-8-18-32(21-26-10-6-7-11-29(26)36-2)22-27-20-25(12-13-28(27)33)24-14-16-31-17-15-24/h6-7,10-17,20H,3-5,8-9,18-19,21-23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 487.64 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110065092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).