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

C37H42ClNO4 — CID 71145278

IUPAC(1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)C2
InChIInChI=1S/C37H42ClNO4/c1-22(2)43-33-18-31-27(16-32(33)42-4)17-34(40)39(35(31)26-5-9-29(38)10-6-26)30-11-7-28(8-12-30)36(3,41)37-19-23-13-24(20-37)15-25(14-23)21-37/h5-12,16,18,22-25,35,41H,13-15,17,19-21H2,1-4H3/t23?,24?,25?,35-,36?,37?/m0/s1
InChIKeyVHXRRLPDXOKSQH-AOJSPQJMSA-N
MW600.20 g/mol
LogP8.24
Rot. Bonds7

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

(1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145278) has the molecular formula C37H42ClNO4 and a molecular weight of 600.20 g/mol. Its IUPAC name is (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145278
Molecular FormulaC37H42ClNO4
Molecular Weight600.20 g/mol
Exact Mass599.28
IUPAC Name(1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)C2
InChIInChI=1S/C37H42ClNO4/c1-22(2)43-33-18-31-27(16-32(33)42-4)17-34(40)39(35(31)26-5-9-29(38)10-6-26)30-11-7-28(8-12-30)36(3,41)37-19-23-13-24(20-37)15-25(14-23)21-37/h5-12,16,18,22-25,35,41H,13-15,17,19-21H2,1-4H3/t23?,24?,25?,35-,36?,37?/m0/s1
InChIKeyVHXRRLPDXOKSQH-AOJSPQJMSA-N
XLogP8.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-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)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145278) is (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C34CC5CC(CC(C5)C3)C4)cc1)C(=O)C2.
What is the InChIKey of (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is VHXRRLPDXOKSQH-AOJSPQJMSA-N. The full InChI is InChI=1S/C37H42ClNO4/c1-22(2)43-33-18-31-27(16-32(33)42-4)17-34(40)39(35(31)26-5-9-29(38)10-6-26)30-11-7-28(8-12-30)36(3,41)37-19-23-13-24(20-37)15-25(14-23)21-37/h5-12,16,18,22-25,35,41H,13-15,17,19-21H2,1-4H3/t23?,24?,25?,35-,36?,37?/m0/s1.
What are the key properties of (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 600.20 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[1-(1-adamantyl)-1-hydroxyethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).