(2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one

C27H37ClN4O — CID 11691291

About (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one

(2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 11691291) has the molecular formula C27H37ClN4O and a molecular weight of 469.07 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
• PubChem CID: 11691291
• Molecular Formula: C27H37ClN4O
• Molecular Weight: 469.07 g/mol
• Exact Mass: 468.27
• IUPAC Name: (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
• SMILES: CNC(C)CN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)c1ccccc1CCN2C
• InChI: InChI=1S/C27H37ClN4O/c1-20(29-2)19-30-25(18-21-8-10-23(28)11-9-21)26(33)32-16-13-27(14-17-32)24-7-5-4-6-22(24)12-15-31(27)3/h4-11,20,25,29-30H,12-19H2,1-3H3/t20?,25-/m1/s1
• InChIKey: VIABBMAAIGDDSO-GBAXHLBXSA-N
• XLogP: 3.45
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one (CID 11691291) is (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one.

What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?

The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one is CNC(C)CN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)c1ccccc1CCN2C.

What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?

The InChIKey is VIABBMAAIGDDSO-GBAXHLBXSA-N. The full InChI is InChI=1S/C27H37ClN4O/c1-20(29-2)19-30-25(18-21-8-10-23(28)11-9-21)26(33)32-16-13-27(14-17-32)24-7-5-4-6-22(24)12-15-31(27)3/h4-11,20,25,29-30H,12-19H2,1-3H3/t20?,25-/m1/s1.

What are the key properties of (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?

(2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 469.07 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 11691291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).