11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C24H26N4O2 — CID 166161719

IUPAC11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCOc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H26N4O2/c1-30-22-10-6-5-9-19(22)16-27-13-14-28-21-11-12-26(15-18-7-3-2-4-8-18)17-20(21)23(29)25-24(27)28/h2-10H,11-17H2,1H3
InChIKeyCWKZDPNAZMGPKA-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.83
Rot. Bonds5

About 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161719) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161719
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCOc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H26N4O2/c1-30-22-10-6-5-9-19(22)16-27-13-14-28-21-11-12-26(15-18-7-3-2-4-8-18)17-20(21)23(29)25-24(27)28/h2-10H,11-17H2,1H3
InChIKeyCWKZDPNAZMGPKA-UHFFFAOYSA-N
XLogP2.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-Benzyl-5-[(3-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161695
11-Benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161723
2-(4-benzylpiperazin-1-yl)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one
CID 135456278
6-Benzyl-2-[(2-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136362969
6-Benzyl-2-[(4-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136369988
6-Benzyl-2-[(3-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383001
2-(Benzylamino)-6-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383024
1-[(3-Fluoro-4-methoxyphenyl)methyl]-6,7-dimethyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 53193217
2-(Dimethylamino)-7-[(2-ethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665771
7-[(2-Ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665823
7-(2-methoxybenzyl)-2-(4-methylpiperazino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665854
7-Benzyl-4-(4-(trifluoromethoxy)benzyl)-1,2,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one
CID 139034147

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161719) is 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is COc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1.
What is the InChIKey of 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is CWKZDPNAZMGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-30-22-10-6-5-9-19(22)16-27-13-14-28-21-11-12-26(15-18-7-3-2-4-8-18)17-20(21)23(29)25-24(27)28/h2-10H,11-17H2,1H3.
What are the key properties of 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 402.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(2-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).