(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C29H28ClN3O3 — CID 58437797

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cn3ccnc3)cc1)C(=O)C2
InChIInChI=1S/C29H28ClN3O3/c1-19(2)36-27-16-25-22(14-26(27)35-3)15-28(34)33(29(25)21-6-8-23(30)9-7-21)24-10-4-20(5-11-24)17-32-13-12-31-18-32/h4-14,16,18-19,29H,15,17H2,1-3H3/t29-/m0/s1
InChIKeyAZTLSCFOQHSCPJ-LJAQVGFWSA-N
MW502.01 g/mol
LogP6.06
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437797) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437797
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cn3ccnc3)cc1)C(=O)C2
InChIInChI=1S/C29H28ClN3O3/c1-19(2)36-27-16-25-22(14-26(27)35-3)15-28(34)33(29(25)21-6-8-23(30)9-7-21)24-10-4-20(5-11-24)17-32-13-12-31-18-32/h4-14,16,18-19,29H,15,17H2,1-3H3/t29-/m0/s1
InChIKeyAZTLSCFOQHSCPJ-LJAQVGFWSA-N
XLogP6.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437797) is (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cn3ccnc3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is AZTLSCFOQHSCPJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-19(2)36-27-16-25-22(14-26(27)35-3)15-28(34)33(29(25)21-6-8-23(30)9-7-21)24-10-4-20(5-11-24)17-32-13-12-31-18-32/h4-14,16,18-19,29H,15,17H2,1-3H3/t29-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 502.01 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).