[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-[(1S,2S)-2-hydroxycyclohexyl]carbamate

C35H38N6O3 — CID 118290008

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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]carbamate (PubChem CID 118290008) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]carbamate
• PubChem CID: 118290008
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• 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-[(1S,2S)-2-hydroxycyclohexyl]carbamate
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)N[C@H]6CCCC[C@@H]6O)CC5)cc4)nc3n2n1
• InChI: InChI=1S/C35H38N6O3/c1-23-19-32-36-21-27-20-29(25-7-3-2-4-8-25)33(38-34(27)41(32)39-23)26-13-11-24(12-14-26)22-40-17-15-28(16-18-40)44-35(43)37-30-9-5-6-10-31(30)42/h2-4,7-8,11-14,19-21,28,30-31,42H,5-6,9-10,15-18,22H2,1H3,(H,37,43)/t30-,31-/m0/s1
• InChIKey: QLGDOZXYEYSZNS-CONSDPRKSA-N
• XLogP: 5.91
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]carbamate (CID 118290008) 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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]carbamate is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(OC(=O)N[C@H]6CCCC[C@@H]6O)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-[(1S,2S)-2-hydroxycyclohexyl]carbamate?

The InChIKey is QLGDOZXYEYSZNS-CONSDPRKSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-23-19-32-36-21-27-20-29(25-7-3-2-4-8-25)33(38-34(27)41(32)39-23)26-13-11-24(12-14-26)22-40-17-15-28(16-18-40)44-35(43)37-30-9-5-6-10-31(30)42/h2-4,7-8,11-14,19-21,28,30-31,42H,5-6,9-10,15-18,22H2,1H3,(H,37,43)/t30-,31-/m0/s1.

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-[(1S,2S)-2-hydroxycyclohexyl]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-[(1S,2S)-2-hydroxycyclohexyl]carbamate has a molecular weight of 590.73 g/mol, XLogP of 5.91, 6 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-[(1S,2S)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 118290008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).