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

C25H33N5O3 — CID 53053560

IUPAC11-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
SMILESCCn1c2c(c(=O)n3ncc(C(=O)NCCCOC(C)C)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H33N5O3/c1-4-29-22-11-13-28(16-19-9-6-5-7-10-19)17-21(22)25(32)30-24(29)20(15-27-30)23(31)26-12-8-14-33-18(2)3/h5-7,9-10,15,18H,4,8,11-14,16-17H2,1-3H3,(H,26,31)
InChIKeyPJNOBLRLRYSSLK-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.62
Rot. Bonds9

About 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

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 (PubChem CID 53053560) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID53053560
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name11-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
SMILESCCn1c2c(c(=O)n3ncc(C(=O)NCCCOC(C)C)c13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H33N5O3/c1-4-29-22-11-13-28(16-19-9-6-5-7-10-19)17-21(22)25(32)30-24(29)20(15-27-30)23(31)26-12-8-14-33-18(2)3/h5-7,9-10,15,18H,4,8,11-14,16-17H2,1-3H3,(H,26,31)
InChIKeyPJNOBLRLRYSSLK-UHFFFAOYSA-N
XLogP2.62
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053558
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
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-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-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-[(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-[(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
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2c(c(=O)n3ncc(C(=O)NCCCOC(C)C)c13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 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?
The InChIKey is PJNOBLRLRYSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-4-29-22-11-13-28(16-19-9-6-5-7-10-19)17-21(22)25(32)30-24(29)20(15-27-30)23(31)26-12-8-14-33-18(2)3/h5-7,9-10,15,18H,4,8,11-14,16-17H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 451.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53053560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).