N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H38N6O3S — CID 139502903

About N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 139502903) has the molecular formula C34H38N6O3S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 139502903
• Molecular Formula: C34H38N6O3S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(OC2CCCCC2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C/C(C#N)=C/C4CC4)C3)sc3nccc1c23
• InChI: InChI=1S/C34H38N6O3S/c1-21-16-26(43-25-7-3-2-4-8-25)11-12-27(21)40-28-13-14-36-33-29(28)30(38-34(40)42)31(44-33)32(41)37-24-6-5-15-39(20-24)19-23(18-35)17-22-9-10-22/h11-14,16-17,22,24-25H,2-10,15,19-20H2,1H3,(H,37,41)(H,38,42)/b23-17+/t24-/m1/s1
• InChIKey: ZPLZDYPSYHGNKT-YVJFHRMNSA-N
• XLogP: 7.05
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 139502903) is N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(OC2CCCCC2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C/C(C#N)=C/C4CC4)C3)sc3nccc1c23.

What is the InChIKey of N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is ZPLZDYPSYHGNKT-YVJFHRMNSA-N. The full InChI is InChI=1S/C34H38N6O3S/c1-21-16-26(43-25-7-3-2-4-8-25)11-12-27(21)40-28-13-14-36-33-29(28)30(38-34(40)42)31(44-33)32(41)37-24-6-5-15-39(20-24)19-23(18-35)17-22-9-10-22/h11-14,16-17,22,24-25H,2-10,15,19-20H2,1H3,(H,37,41)(H,38,42)/b23-17+/t24-/m1/s1.

What are the key properties of N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(Z)-2-cyano-3-cyclopropylprop-2-enyl]piperidin-3-yl]-7-(4-cyclohexyloxy-2-methylphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 139502903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).