1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C26H32ClNO4 — CID 71145778

IUPAC1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(CO)CC1)C(=O)C2
InChIInChI=1S/C26H32ClNO4/c1-16(2)32-24-14-22-19(12-23(24)31-3)13-25(30)28(21-10-4-17(15-29)5-11-21)26(22)18-6-8-20(27)9-7-18/h6-9,12,14,16-17,21,26,29H,4-5,10-11,13,15H2,1-3H3
InChIKeyZGQMFLCZQXJPBS-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.16
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145778) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145778
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Name1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(CO)CC1)C(=O)C2
InChIInChI=1S/C26H32ClNO4/c1-16(2)32-24-14-22-19(12-23(24)31-3)13-25(30)28(21-10-4-17(15-29)5-11-21)26(22)18-6-8-20(27)9-7-18/h6-9,12,14,16-17,21,26,29H,4-5,10-11,13,15H2,1-3H3
InChIKeyZGQMFLCZQXJPBS-UHFFFAOYSA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145778) is 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(CO)CC1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZGQMFLCZQXJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-16(2)32-24-14-22-19(12-23(24)31-3)13-25(30)28(21-10-4-17(15-29)5-11-21)26(22)18-6-8-20(27)9-7-18/h6-9,12,14,16-17,21,26,29H,4-5,10-11,13,15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 458.00 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(hydroxymethyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).