N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane

C42H59ClN6O4 — CID 143966300

About N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane

N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane (PubChem CID 143966300) has the molecular formula C42H59ClN6O4 and a molecular weight of 747.43 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane
• PubChem CID: 143966300
• Molecular Formula: C42H59ClN6O4
• Molecular Weight: 747.43 g/mol
• Exact Mass: 746.43
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane
• SMILES: CC.CC.CC.CN(C=O)CCN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)C1=O
• InChI: InChI=1S/C36H41ClN6O4.3C2H6/c1-40(25-44)19-20-42-24-43(30-9-3-2-4-10-30)36(35(42)47)15-17-41(18-16-36)34(46)32(21-26-11-13-29(37)14-12-26)39-33(45)31-22-27-7-5-6-8-28(27)23-38-31;3*1-2/h2-14,25,31-32,38H,15-24H2,1H3,(H,39,45);3*1-2H3/t31?,32-;;;/m1.../s1
• InChIKey: KBGQHUXZTGVQTI-FCJHMTODSA-N
• XLogP: 5.92
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.43
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane (CID 143966300) is N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane is CC.CC.CC.CN(C=O)CCN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)C1=O.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane?

The InChIKey is KBGQHUXZTGVQTI-FCJHMTODSA-N. The full InChI is InChI=1S/C36H41ClN6O4.3C2H6/c1-40(25-44)19-20-42-24-43(30-9-3-2-4-10-30)36(35(42)47)15-17-41(18-16-36)34(46)32(21-26-11-13-29(37)14-12-26)39-33(45)31-22-27-7-5-6-8-28(27)23-38-31;3*1-2/h2-14,25,31-32,38H,15-24H2,1H3,(H,39,45);3*1-2H3/t31?,32-;;;/m1.../s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane?

N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane has a molecular weight of 747.43 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane is sourced from PubChem (CID 143966300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).