7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C32H37ClN2O3 — CID 67390146

IUPAC7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C3CCCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O3/c1-5-21(2)38-30-20-28-23(18-29(30)37-4)19-31(36)35(32(28)22-10-12-24(33)13-11-22)27-16-14-26(15-17-27)34(3)25-8-6-7-9-25/h10-18,20-21,25,32H,5-9,19H2,1-4H3
InChIKeyLIHRLMVZGOPNGV-UHFFFAOYSA-N
MW533.11 g/mol
LogP7.58
Rot. Bonds8

About 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390146) has the molecular formula C32H37ClN2O3 and a molecular weight of 533.11 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID67390146
Molecular FormulaC32H37ClN2O3
Molecular Weight533.11 g/mol
Exact Mass532.25
IUPAC Name7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C3CCCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O3/c1-5-21(2)38-30-20-28-23(18-29(30)37-4)19-31(36)35(32(28)22-10-12-24(33)13-11-22)27-16-14-26(15-17-27)34(3)25-8-6-7-9-25/h10-18,20-21,25,32H,5-9,19H2,1-4H3
InChIKeyLIHRLMVZGOPNGV-UHFFFAOYSA-N
XLogP7.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67390146) is 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C3CCCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is LIHRLMVZGOPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O3/c1-5-21(2)38-30-20-28-23(18-29(30)37-4)19-31(36)35(32(28)22-10-12-24(33)13-11-22)27-16-14-26(15-17-27)34(3)25-8-6-7-9-25/h10-18,20-21,25,32H,5-9,19H2,1-4H3.
What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 533.11 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[cyclopentyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).