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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Related Compounds

CID 53240420
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CID 58437867
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CID 155539377
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CID 3333234
CID 3333234
CID 4371557
CID 4371557
CID 53262603
CID 53262603
CID 58437598
CID 58437598
CID 58437650
CID 58437650
CID 58437677
CID 58437677
CID 58438092
CID 58438092
CID 58438175
CID 58438175
CID 58438199
CID 58438199

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).