(1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide

C35H45ClN4O3 — CID 59896903

About (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide

(1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide (PubChem CID 59896903) has the molecular formula C35H45ClN4O3 and a molecular weight of 605.22 g/mol. Its IUPAC name is (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide
• PubChem CID: 59896903
• Molecular Formula: C35H45ClN4O3
• Molecular Weight: 605.22 g/mol
• Exact Mass: 604.32
• IUPAC Name: (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide
• SMILES: CN(C)C(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C2CCCCC21
• InChI: InChI=1S/C35H45ClN4O3/c1-39(2)33(42)28-21-35(29-10-6-5-9-27(28)29)15-17-40(18-16-35)34(43)31(19-23-11-13-26(36)14-12-23)38-32(41)30-20-24-7-3-4-8-25(24)22-37-30/h3-4,7-8,11-14,27-31,37H,5-6,9-10,15-22H2,1-2H3,(H,38,41)/t27?,28-,29?,30-,31-/m1/s1
• InChIKey: RVGHNNFAYKEAFW-VJSNAXFVSA-N
• XLogP: 4.61
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.22
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide?

The IUPAC name of (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide (CID 59896903) is (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide is CN(C)C(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C2CCCCC21.

What is the InChIKey of (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide?

The InChIKey is RVGHNNFAYKEAFW-VJSNAXFVSA-N. The full InChI is InChI=1S/C35H45ClN4O3/c1-39(2)33(42)28-21-35(29-10-6-5-9-27(28)29)15-17-40(18-16-35)34(43)31(19-23-11-13-26(36)14-12-23)38-32(41)30-20-24-7-3-4-8-25(24)22-37-30/h3-4,7-8,11-14,27-31,37H,5-6,9-10,15-22H2,1-2H3,(H,38,41)/t27?,28-,29?,30-,31-/m1/s1.

What are the key properties of (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide?

(1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide has a molecular weight of 605.22 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 59896903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).