(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C34H43ClN4O3 — CID 58438170

IUPAC(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)nc1)C(=O)C2
InChIInChI=1S/C34H43ClN4O3/c1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)28-15-16-32(36-20-28)38(5)21-23-7-13-27(14-8-23)37(3)4/h9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t23?,27?,34-/m0/s1
InChIKeyAOKBGTDCGVLICS-HJHNVZRJSA-N
MW591.20 g/mol
LogP6.77
Rot. Bonds9

About (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438170) has the molecular formula C34H43ClN4O3 and a molecular weight of 591.20 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438170
Molecular FormulaC34H43ClN4O3
Molecular Weight591.20 g/mol
Exact Mass590.30
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)nc1)C(=O)C2
InChIInChI=1S/C34H43ClN4O3/c1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)28-15-16-32(36-20-28)38(5)21-23-7-13-27(14-8-23)37(3)4/h9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t23?,27?,34-/m0/s1
InChIKeyAOKBGTDCGVLICS-HJHNVZRJSA-N
XLogP6.77
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.20
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438170) is (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)nc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is AOKBGTDCGVLICS-HJHNVZRJSA-N. The full InChI is InChI=1S/C34H43ClN4O3/c1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)28-15-16-32(36-20-28)38(5)21-23-7-13-27(14-8-23)37(3)4/h9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t23?,27?,34-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 591.20 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).