11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

C25H24ClN5O2 — CID 53053709

IUPAC11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCn1c2c(c(=O)n3ncc(C(=O)NCc4cccc(Cl)c4)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H24ClN5O2/c1-29-22-10-11-30(15-17-6-3-2-4-7-17)16-21(22)25(33)31-24(29)20(14-28-31)23(32)27-13-18-8-5-9-19(26)12-18/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,27,32)
InChIKeyPLRWUKGZTGYISW-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.17
Rot. Bonds5

About 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide

11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 53053709) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID53053709
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCn1c2c(c(=O)n3ncc(C(=O)NCc4cccc(Cl)c4)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H24ClN5O2/c1-29-22-10-11-30(15-17-6-3-2-4-7-17)16-21(22)25(33)31-24(29)20(14-28-31)23(32)27-13-18-8-5-9-19(26)12-18/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,27,32)
InChIKeyPLRWUKGZTGYISW-UHFFFAOYSA-N
XLogP3.17
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide with MolForge

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Related Compounds

11-benzyl-N-[(2-fluorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053703
11-benzyl-N-(furan-2-ylmethyl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053670
11-benzyl-N-[2-(diethylamino)ethyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053673
11-benzyl-N-(3-methoxyphenyl)-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053652
11-benzyl-N-cycloheptyl-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053659
N-(4-methoxyphenyl)-11-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089220
11-benzyl-2-ethyl-N-(3-methylbutyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053589
11-benzyl-2-ethyl-8-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 95064262
11-benzyl-2-ethyl-8-oxo-N-(3-propan-2-yloxypropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053560
11-benzyl-2-ethyl-N-(3-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053565
11-benzyl-2-ethyl-N-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053558
N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-ethyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
CID 146060404

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 53053709) is 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is Cn1c2c(c(=O)n3ncc(C(=O)NCc4cccc(Cl)c4)c13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is PLRWUKGZTGYISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-29-22-10-11-30(15-17-6-3-2-4-7-17)16-21(22)25(33)31-24(29)20(14-28-31)23(32)27-13-18-8-5-9-19(26)12-18/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,27,32).
What are the key properties of 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 53053709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).