[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-(1H-benzimidazol-2-ylmethyl)carbamate

C37H34N8O2 — CID 118290029

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-(1H-benzimidazol-2-ylmethyl)carbamate
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)NCc6nc7ccccc7[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H34N8O2/c1-24-19-34-38-21-28-20-30(26-7-3-2-4-8-26)35(42-36(28)45(34)43-24)27-13-11-25(12-14-27)23-44-17-15-29(16-18-44)47-37(46)39-22-33-40-31-9-5-6-10-32(31)41-33/h2-14,19-21,29H,15-18,22-23H2,1H3,(H,39,46)(H,40,41)
InChIKeyUABUGJMWADXWBF-UHFFFAOYSA-N
MW622.73 g/mol
LogP6.69
Rot. Bonds7

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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)carbamate (PubChem CID 118290029) has the molecular formula C37H34N8O2 and a molecular weight of 622.73 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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)carbamate
PubChem CID118290029
Molecular FormulaC37H34N8O2
Molecular Weight622.73 g/mol
Exact Mass622.28
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-(1H-benzimidazol-2-ylmethyl)carbamate
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)NCc6nc7ccccc7[nH]6)CC5)cc4)nc3n2n1
InChIInChI=1S/C37H34N8O2/c1-24-19-34-38-21-28-20-30(26-7-3-2-4-8-26)35(42-36(28)45(34)43-24)27-13-11-25(12-14-27)23-44-17-15-29(16-18-44)47-37(46)39-22-33-40-31-9-5-6-10-32(31)41-33/h2-14,19-21,29H,15-18,22-23H2,1H3,(H,39,46)(H,40,41)
InChIKeyUABUGJMWADXWBF-UHFFFAOYSA-N
XLogP6.69
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 56.69
H-Bond Donors ≤ 52
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]piperidin-4-yl] N-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)carbamate (CID 118290029) 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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)carbamate is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)NCc6nc7ccccc7[nH]6)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-(1H-benzimidazol-2-ylmethyl)carbamate?
The InChIKey is UABUGJMWADXWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O2/c1-24-19-34-38-21-28-20-30(26-7-3-2-4-8-26)35(42-36(28)45(34)43-24)27-13-11-25(12-14-27)23-44-17-15-29(16-18-44)47-37(46)39-22-33-40-31-9-5-6-10-32(31)41-33/h2-14,19-21,29H,15-18,22-23H2,1H3,(H,39,46)(H,40,41).
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-(1H-benzimidazol-2-ylmethyl)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-(1H-benzimidazol-2-ylmethyl)carbamate has a molecular weight of 622.73 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 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]piperidin-4-yl] N-(1H-benzimidazol-2-ylmethyl)carbamate is sourced from PubChem (CID 118290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).