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

C36H46ClN3O4 — CID 58437818

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-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)cc1OC)C(=O)C2
InChIInChI=1S/C36H46ClN3O4/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3/t24?,28?,36-/m0/s1
InChIKeyQQQGPZUYAUJNOA-ZUWXBNTRSA-N
MW620.23 g/mol
LogP7.38
Rot. Bonds10

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

(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437818) has the molecular formula C36H46ClN3O4 and a molecular weight of 620.23 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437818
Molecular FormulaC36H46ClN3O4
Molecular Weight620.23 g/mol
Exact Mass619.32
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-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)cc1OC)C(=O)C2
InChIInChI=1S/C36H46ClN3O4/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3/t24?,28?,36-/m0/s1
InChIKeyQQQGPZUYAUJNOA-ZUWXBNTRSA-N
XLogP7.38
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.23
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-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-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437818) is (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-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)cc1OC)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is QQQGPZUYAUJNOA-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H46ClN3O4/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3/t24?,28?,36-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 620.23 g/mol, XLogP of 7.38, 10 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-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).