1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide

C37H32N6O3 — CID 58034772

IUPAC1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)Nc6ccc7c(c6)C(=O)OC7)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H32N6O3/c1-23-17-33-38-20-29-18-31(25-5-3-2-4-6-25)34(40-35(29)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-27(14-16-42)36(44)39-30-12-11-28-22-46-37(45)32(28)19-30/h2-12,17-20,27H,13-16,21-22H2,1H3,(H,39,44)
InChIKeySFRPJNUWCOPUMA-UHFFFAOYSA-N
MW608.70 g/mol
LogP6.44
Rot. Bonds6

About 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide

1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide (PubChem CID 58034772) has the molecular formula C37H32N6O3 and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide
PubChem CID58034772
Molecular FormulaC37H32N6O3
Molecular Weight608.70 g/mol
Exact Mass608.25
IUPAC Name1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)Nc6ccc7c(c6)C(=O)OC7)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H32N6O3/c1-23-17-33-38-20-29-18-31(25-5-3-2-4-6-25)34(40-35(29)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-27(14-16-42)36(44)39-30-12-11-28-22-46-37(45)32(28)19-30/h2-12,17-20,27H,13-16,21-22H2,1H3,(H,39,44)
InChIKeySFRPJNUWCOPUMA-UHFFFAOYSA-N
XLogP6.44
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide (CID 58034772) is 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)Nc6ccc7c(c6)C(=O)OC7)CC5)cc4)nc3n2n1.
What is the InChIKey of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide?
The InChIKey is SFRPJNUWCOPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O3/c1-23-17-33-38-20-29-18-31(25-5-3-2-4-6-25)34(40-35(29)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-27(14-16-42)36(44)39-30-12-11-28-22-46-37(45)32(28)19-30/h2-12,17-20,27H,13-16,21-22H2,1H3,(H,39,44).
What are the key properties of 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide?
1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 58034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).