propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate

C30H33N7O3 — CID 122686606

About propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate

propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate (PubChem CID 122686606) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate
• PubChem CID: 122686606
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(NC(=O)OC(C)C)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H33N7O3/c1-18(2)40-30(38)33-25-11-10-23-26-24(16-22(17-31-26)27-19(3)34-35-36(27)4)37(29(23)32-25)28(20-8-6-5-7-9-20)21-12-14-39-15-13-21/h5-11,16-18,21,28H,12-15H2,1-4H3,(H,32,33,38)/t28-/m1/s1
• InChIKey: CSTPTNPVXRSEBE-MUUNZHRXSA-N
• XLogP: 5.66
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate?

The IUPAC name of propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate (CID 122686606) is propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate?

The canonical SMILES for propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate is Cc1nnn(C)c1-c1cnc2c3ccc(NC(=O)OC(C)C)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate?

The InChIKey is CSTPTNPVXRSEBE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-18(2)40-30(38)33-25-11-10-23-26-24(16-22(17-31-26)27-19(3)34-35-36(27)4)37(29(23)32-25)28(20-8-6-5-7-9-20)21-12-14-39-15-13-21/h5-11,16-18,21,28H,12-15H2,1-4H3,(H,32,33,38)/t28-/m1/s1.

What are the key properties of propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate?

propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]carbamate is sourced from PubChem (CID 122686606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).