[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate

C37H32N6O4 — CID 118290001

IUPAC[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)Nc6ccc7c(c6)C(=O)OC7)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H32N6O4/c1-23-17-33-38-20-28-18-31(25-5-3-2-4-6-25)34(40-35(28)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-30(14-16-42)47-37(45)39-29-12-11-27-22-46-36(44)32(27)19-29/h2-12,17-20,30H,13-16,21-22H2,1H3,(H,39,45)
InChIKeyXBIGVLKXSHNADO-UHFFFAOYSA-N
MW624.70 g/mol
LogP6.80
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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate

[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate (PubChem CID 118290001) has the molecular formula C37H32N6O4 and a molecular weight of 624.70 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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate.

Molecular Properties

Compound Name[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate
PubChem CID118290001
Molecular FormulaC37H32N6O4
Molecular Weight624.70 g/mol
Exact Mass624.25
IUPAC Name[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)Nc6ccc7c(c6)C(=O)OC7)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H32N6O4/c1-23-17-33-38-20-28-18-31(25-5-3-2-4-6-25)34(40-35(28)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-30(14-16-42)47-37(45)39-29-12-11-27-22-46-36(44)32(27)19-29/h2-12,17-20,30H,13-16,21-22H2,1H3,(H,39,45)
InChIKeyXBIGVLKXSHNADO-UHFFFAOYSA-N
XLogP6.80
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate 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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate?
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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate (CID 118290001) 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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate.
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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate?
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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate?
The InChIKey is XBIGVLKXSHNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O4/c1-23-17-33-38-20-28-18-31(25-5-3-2-4-6-25)34(40-35(28)43(33)41-23)26-9-7-24(8-10-26)21-42-15-13-30(14-16-42)47-37(45)39-29-12-11-27-22-46-36(44)32(27)19-29/h2-12,17-20,30H,13-16,21-22H2,1H3,(H,39,45).
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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate?
[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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate has a molecular weight of 624.70 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]piperidin-4-yl] N-(3-oxo-1H-2-benzofuran-5-yl)carbamate is sourced from PubChem (CID 118290001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).