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

C36H43ClN4O4 — CID 67390297

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]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(N4CNC(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C36H43ClN4O4/c1-23(2)45-33-19-31-26(17-32(33)44-4)18-35(43)41(36(31)25-7-9-27(37)10-8-25)30-15-13-28(14-16-30)39(3)20-24-5-11-29(12-6-24)40-21-34(42)38-22-40/h7-10,13-17,19,23-24,29,36H,5-6,11-12,18,20-22H2,1-4H3,(H,38,42)/t24?,29?,36-/m0/s1
InChIKeyWRRNCSBXYMOEJA-PJSUVTKQSA-N
MW631.22 g/mol
LogP6.20
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390297) has the molecular formula C36H43ClN4O4 and a molecular weight of 631.22 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]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-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID67390297
Molecular FormulaC36H43ClN4O4
Molecular Weight631.22 g/mol
Exact Mass630.30
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]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(N4CNC(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C36H43ClN4O4/c1-23(2)45-33-19-31-26(17-32(33)44-4)18-35(43)41(36(31)25-7-9-27(37)10-8-25)30-15-13-28(14-16-30)39(3)20-24-5-11-29(12-6-24)40-21-34(42)38-22-40/h7-10,13-17,19,23-24,29,36H,5-6,11-12,18,20-22H2,1-4H3,(H,38,42)/t24?,29?,36-/m0/s1
InChIKeyWRRNCSBXYMOEJA-PJSUVTKQSA-N
XLogP6.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 56.20
H-Bond Donors ≤ 51
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-(4-oxoimidazolidin-1-yl)cyclohexyl]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-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 67390297) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]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-(4-oxoimidazolidin-1-yl)cyclohexyl]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-(4-oxoimidazolidin-1-yl)cyclohexyl]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(N4CNC(=O)C4)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is WRRNCSBXYMOEJA-PJSUVTKQSA-N. The full InChI is InChI=1S/C36H43ClN4O4/c1-23(2)45-33-19-31-26(17-32(33)44-4)18-35(43)41(36(31)25-7-9-27(37)10-8-25)30-15-13-28(14-16-30)39(3)20-24-5-11-29(12-6-24)40-21-34(42)38-22-40/h7-10,13-17,19,23-24,29,36H,5-6,11-12,18,20-22H2,1-4H3,(H,38,42)/t24?,29?,36-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 631.22 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 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-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).