[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-(1-methoxypropan-2-yl)carbamate

C33H36N6O3 — CID 118290091

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-(1-methoxypropan-2-yl)carbamate
SMILESCOCC(C)NC(=O)OC1CCN(Cc2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H36N6O3/c1-22-17-30-34-19-27-18-29(25-7-5-4-6-8-25)31(36-32(27)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-28(14-16-38)42-33(40)35-23(2)21-41-3/h4-12,17-19,23,28H,13-16,20-21H2,1-3H3,(H,35,40)
InChIKeyRMVMIGDOWXZKDA-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.65
Rot. Bonds8

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-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)carbamate (PubChem CID 118290091) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 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-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)carbamate
PubChem CID118290091
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
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-(1-methoxypropan-2-yl)carbamate
SMILESCOCC(C)NC(=O)OC1CCN(Cc2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H36N6O3/c1-22-17-30-34-19-27-18-29(25-7-5-4-6-8-25)31(36-32(27)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-28(14-16-38)42-33(40)35-23(2)21-41-3/h4-12,17-19,23,28H,13-16,20-21H2,1-3H3,(H,35,40)
InChIKeyRMVMIGDOWXZKDA-UHFFFAOYSA-N
XLogP5.65
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.65
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]piperidin-4-yl] N-(1-methoxypropan-2-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-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)carbamate (CID 118290091) 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-(1-methoxypropan-2-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-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)carbamate is COCC(C)NC(=O)OC1CCN(Cc2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)CC1.
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-(1-methoxypropan-2-yl)carbamate?
The InChIKey is RMVMIGDOWXZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-22-17-30-34-19-27-18-29(25-7-5-4-6-8-25)31(36-32(27)39(30)37-22)26-11-9-24(10-12-26)20-38-15-13-28(14-16-38)42-33(40)35-23(2)21-41-3/h4-12,17-19,23,28H,13-16,20-21H2,1-3H3,(H,35,40).
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-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)carbamate has a molecular weight of 564.69 g/mol, XLogP of 5.65, 8 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]piperidin-4-yl] N-(1-methoxypropan-2-yl)carbamate is sourced from PubChem (CID 118290091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).