[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone

C30H36N2O4 — CID 133068036

IUPAC[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCCCCN(Cc3ccc(OC)c(OC)c3)Cc3ccccc32)c1
InChIInChI=1S/C30H36N2O4/c1-34-26-13-10-12-24(20-26)30(33)32-18-9-5-4-8-17-31(22-25-11-6-7-14-27(25)32)21-23-15-16-28(35-2)29(19-23)36-3/h6-7,10-16,19-20H,4-5,8-9,17-18,21-22H2,1-3H3
InChIKeyBXVCNXJWGWLMID-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.94
Rot. Bonds6

About [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone

[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 133068036) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
PubChem CID133068036
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCCCCN(Cc3ccc(OC)c(OC)c3)Cc3ccccc32)c1
InChIInChI=1S/C30H36N2O4/c1-34-26-13-10-12-24(20-26)30(33)32-18-9-5-4-8-17-31(22-25-11-6-7-14-27(25)32)21-23-15-16-28(35-2)29(19-23)36-3/h6-7,10-16,19-20H,4-5,8-9,17-18,21-22H2,1-3H3
InChIKeyBXVCNXJWGWLMID-UHFFFAOYSA-N
XLogP5.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
CID 133067363
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
1-[9-[(3,4-dimethoxyphenyl)methyl]-6-pyrimidin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110065044
2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133067015
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067004
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 155994018

Frequently Asked Questions

What is the IUPAC name of [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone (CID 133068036) is [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCCCCN(Cc3ccc(OC)c(OC)c3)Cc3ccccc32)c1.
What is the InChIKey of [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is BXVCNXJWGWLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-34-26-13-10-12-24(20-26)30(33)32-18-9-5-4-8-17-31(22-25-11-6-7-14-27(25)32)21-23-15-16-28(35-2)29(19-23)36-3/h6-7,10-16,19-20H,4-5,8-9,17-18,21-22H2,1-3H3.
What are the key properties of [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 488.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 133068036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).