(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one

C31H43ClN4O2 — CID 11685270

IUPAC(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one
SMILESCOc1ccc2c(c1)CCN(C)C21CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCC2CCCCN2C)CC1
InChIInChI=1S/C31H43ClN4O2/c1-34-16-5-4-6-26(34)22-33-29(20-23-7-9-25(32)10-8-23)30(37)36-18-14-31(15-19-36)28-12-11-27(38-3)21-24(28)13-17-35(31)2/h7-12,21,26,29,33H,4-6,13-20,22H2,1-3H3/t26?,29-/m1/s1
InChIKeyFUQJEYARORCRGB-BNGNXUGRSA-N
MW539.16 g/mol
LogP4.34
Rot. Bonds7

About (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one

(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one (PubChem CID 11685270) has the molecular formula C31H43ClN4O2 and a molecular weight of 539.16 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one
PubChem CID11685270
Molecular FormulaC31H43ClN4O2
Molecular Weight539.16 g/mol
Exact Mass538.31
IUPAC Name(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one
SMILESCOc1ccc2c(c1)CCN(C)C21CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCC2CCCCN2C)CC1
InChIInChI=1S/C31H43ClN4O2/c1-34-16-5-4-6-26(34)22-33-29(20-23-7-9-25(32)10-8-23)30(37)36-18-14-31(15-19-36)28-12-11-27(38-3)21-24(28)13-17-35(31)2/h7-12,21,26,29,33H,4-6,13-20,22H2,1-3H3/t26?,29-/m1/s1
InChIKeyFUQJEYARORCRGB-BNGNXUGRSA-N
XLogP4.34
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.16
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one?
The IUPAC name of (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one (CID 11685270) is (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one is COc1ccc2c(c1)CCN(C)C21CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCC2CCCCN2C)CC1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one?
The InChIKey is FUQJEYARORCRGB-BNGNXUGRSA-N. The full InChI is InChI=1S/C31H43ClN4O2/c1-34-16-5-4-6-26(34)22-33-29(20-23-7-9-25(32)10-8-23)30(37)36-18-14-31(15-19-36)28-12-11-27(38-3)21-24(28)13-17-35(31)2/h7-12,21,26,29,33H,4-6,13-20,22H2,1-3H3/t26?,29-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one?
(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one has a molecular weight of 539.16 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one is sourced from PubChem (CID 11685270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).