N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C36H39ClN8O3 — CID 143966304

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 143966304) has the molecular formula C36H39ClN8O3 and a molecular weight of 667.21 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• PubChem CID: 143966304
• Molecular Formula: C36H39ClN8O3
• Molecular Weight: 667.21 g/mol
• Exact Mass: 666.28
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CCn1cncn1)CN2c1ccccc1)C1NCCc2ccccc21
• InChI: InChI=1S/C36H39ClN8O3/c37-28-12-10-26(11-13-28)22-31(41-33(46)32-30-9-5-4-6-27(30)14-17-39-32)34(47)42-18-15-36(16-19-42)35(48)43(20-21-44-24-38-23-40-44)25-45(36)29-7-2-1-3-8-29/h1-13,23-24,31-32,39H,14-22,25H2,(H,41,46)/t31-,32?/m1/s1
• InChIKey: DYDYNTXYJKSBPB-XGDNGBMYSA-N
• XLogP: 3.21
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.21
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 143966304) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CCn1cncn1)CN2c1ccccc1)C1NCCc2ccccc21.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The InChIKey is DYDYNTXYJKSBPB-XGDNGBMYSA-N. The full InChI is InChI=1S/C36H39ClN8O3/c37-28-12-10-26(11-13-28)22-31(41-33(46)32-30-9-5-4-6-27(30)14-17-39-32)34(47)42-18-15-36(16-19-42)35(48)43(20-21-44-24-38-23-40-44)25-45(36)29-7-2-1-3-8-29/h1-13,23-24,31-32,39H,14-22,25H2,(H,41,46)/t31-,32?/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 667.21 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 143966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).