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

C23H29N5O3 — CID 53089270

IUPAC2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCCCNC(=O)c1cnn2c(=O)c3c(n(CC)c12)CCN(Cc1ccc(OC)cc1)C3
InChIInChI=1S/C23H29N5O3/c1-4-11-24-21(29)18-13-25-28-22(18)27(5-2)20-10-12-26(15-19(20)23(28)30)14-16-6-8-17(31-3)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,24,29)
InChIKeySXPGCDIVWBXMRR-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.22
Rot. Bonds7

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

2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (PubChem CID 53089270) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
PubChem CID53089270
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
SMILESCCCNC(=O)c1cnn2c(=O)c3c(n(CC)c12)CCN(Cc1ccc(OC)cc1)C3
InChIInChI=1S/C23H29N5O3/c1-4-11-24-21(29)18-13-25-28-22(18)27(5-2)20-10-12-26(15-19(20)23(28)30)14-16-6-8-17(31-3)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,24,29)
InChIKeySXPGCDIVWBXMRR-UHFFFAOYSA-N
XLogP2.22
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-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-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-benzodioxol-5-yl)-2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53210488
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-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-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
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-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-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-[(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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The IUPAC name of 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide (CID 53089270) is 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide.
What is the SMILES notation for 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The canonical SMILES for 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is CCCNC(=O)c1cnn2c(=O)c3c(n(CC)c12)CCN(Cc1ccc(OC)cc1)C3.
What is the InChIKey of 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
The InChIKey is SXPGCDIVWBXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-11-24-21(29)18-13-25-28-22(18)27(5-2)20-10-12-26(15-19(20)23(28)30)14-16-6-8-17(31-3)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,24,29).
What are the key properties of 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide?
2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide is sourced from PubChem (CID 53089270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).