[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine

C36H46ClN3O5 — CID 90450153

IUPAC[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@H](C)N(CC)C(=O)O)cc1)C2c1ccc(Cl)cc1.NC1CCCC1
InChIInChI=1S/C31H35ClN2O5.C5H11N/c1-6-19(3)39-28-18-26-23(16-27(28)38-5)17-29(35)34(30(26)22-8-12-24(32)13-9-22)25-14-10-21(11-15-25)20(4)33(7-2)31(36)37;6-5-3-1-2-4-5/h8-16,18-20,30H,6-7,17H2,1-5H3,(H,36,37);5H,1-4,6H2/t19-,20+,30?;/m1./s1
InChIKeyGDSTWYCAZCVMIW-MYNODGIKSA-N
MW636.23 g/mol
LogP8.15
Rot. Bonds9

About [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine

[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine (PubChem CID 90450153) has the molecular formula C36H46ClN3O5 and a molecular weight of 636.23 g/mol. Its IUPAC name is [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine.

Molecular Properties

Compound Name[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine
PubChem CID90450153
Molecular FormulaC36H46ClN3O5
Molecular Weight636.23 g/mol
Exact Mass635.31
IUPAC Name[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@H](C)N(CC)C(=O)O)cc1)C2c1ccc(Cl)cc1.NC1CCCC1
InChIInChI=1S/C31H35ClN2O5.C5H11N/c1-6-19(3)39-28-18-26-23(16-27(28)38-5)17-29(35)34(30(26)22-8-12-24(32)13-9-22)25-14-10-21(11-15-25)20(4)33(7-2)31(36)37;6-5-3-1-2-4-5/h8-16,18-20,30H,6-7,17H2,1-5H3,(H,36,37);5H,1-4,6H2/t19-,20+,30?;/m1./s1
InChIKeyGDSTWYCAZCVMIW-MYNODGIKSA-N
XLogP8.15
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine?
The IUPAC name of [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine (CID 90450153) is [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine.
What is the SMILES notation for [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine?
The canonical SMILES for [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@H](C)N(CC)C(=O)O)cc1)C2c1ccc(Cl)cc1.NC1CCCC1.
What is the InChIKey of [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine?
The InChIKey is GDSTWYCAZCVMIW-MYNODGIKSA-N. The full InChI is InChI=1S/C31H35ClN2O5.C5H11N/c1-6-19(3)39-28-18-26-23(16-27(28)38-5)17-29(35)34(30(26)22-8-12-24(32)13-9-22)25-14-10-21(11-15-25)20(4)33(7-2)31(36)37;6-5-3-1-2-4-5/h8-16,18-20,30H,6-7,17H2,1-5H3,(H,36,37);5H,1-4,6H2/t19-,20+,30?;/m1./s1.
What are the key properties of [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine?
[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine has a molecular weight of 636.23 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine is sourced from PubChem (CID 90450153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).