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

C30H36N2O3 — CID 110065038

IUPAC[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
SMILESCCOc1ccccc1CN1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1
InChIInChI=1S/C30H36N2O3/c1-3-35-29-18-9-7-14-26(29)23-31-19-10-4-5-11-20-32(28-17-8-6-13-25(28)22-31)30(33)24-15-12-16-27(21-24)34-2/h6-9,12-18,21H,3-5,10-11,19-20,22-23H2,1-2H3
InChIKeyQQSTZNPMBSDBGC-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.32
Rot. Bonds6

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

[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 110065038) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
PubChem CID110065038
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
SMILESCCOc1ccccc1CN1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1
InChIInChI=1S/C30H36N2O3/c1-3-35-29-18-9-7-14-26(29)23-31-19-10-4-5-11-20-32(28-17-8-6-13-25(28)22-31)30(33)24-15-12-16-27(21-24)34-2/h6-9,12-18,21H,3-5,10-11,19-20,22-23H2,1-2H3
InChIKeyQQSTZNPMBSDBGC-UHFFFAOYSA-N
XLogP6.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [9-[(2-ethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 133068036
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-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
CID 133070634
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
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
1-[2-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]acetyl]piperidine-4-carboxamide
CID 133065946
2-(3-methoxyphenyl)-1-[11-(3-methylbutyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133067015
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
2-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 42997091

Frequently Asked Questions

What is the IUPAC name of [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone (CID 110065038) is [9-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone is CCOc1ccccc1CN1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1.
What is the InChIKey of [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is QQSTZNPMBSDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-35-29-18-9-7-14-26(29)23-31-19-10-4-5-11-20-32(28-17-8-6-13-25(28)22-31)30(33)24-15-12-16-27(21-24)34-2/h6-9,12-18,21H,3-5,10-11,19-20,22-23H2,1-2H3.
What are the key properties of [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone?
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 472.63 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 110065038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).