(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C37H46ClN3O4 — CID 58438307

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H46ClN3O4/c1-25(2)45-35-23-33-28(21-34(35)43-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-44-20-18-40/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3/t26?,31?,37-/m0/s1
InChIKeyJKUYVRHPBGUSAR-KTMBWSDLSA-N
MW632.25 g/mol
LogP7.14
Rot. Bonds9

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438307) has the molecular formula C37H46ClN3O4 and a molecular weight of 632.25 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438307
Molecular FormulaC37H46ClN3O4
Molecular Weight632.25 g/mol
Exact Mass631.32
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H46ClN3O4/c1-25(2)45-35-23-33-28(21-34(35)43-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-44-20-18-40/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3/t26?,31?,37-/m0/s1
InChIKeyJKUYVRHPBGUSAR-KTMBWSDLSA-N
XLogP7.14
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.25
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438307) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is JKUYVRHPBGUSAR-KTMBWSDLSA-N. The full InChI is InChI=1S/C37H46ClN3O4/c1-25(2)45-35-23-33-28(21-34(35)43-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-44-20-18-40/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3/t26?,31?,37-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 632.25 g/mol, XLogP of 7.14, 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)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).