tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate

C35H41ClN2O6 — CID 71145613

IUPACtert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CN(C(=O)OC(C)(C)C)C3)cc1)C(=O)C2
InChIInChI=1S/C35H41ClN2O6/c1-21(2)43-30-18-28-23(16-29(30)42-7)17-31(39)38(32(28)22-8-12-26(36)13-9-22)27-14-10-24(11-15-27)35(6,41)25-19-37(20-25)33(40)44-34(3,4)5/h8-16,18,21,25,32,41H,17,19-20H2,1-7H3/t32-,35?/m0/s1
InChIKeyJLNBAKTYKZWQLO-GYXLRUHFSA-N
MW621.17 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate (PubChem CID 71145613) has the molecular formula C35H41ClN2O6 and a molecular weight of 621.17 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
PubChem CID71145613
Molecular FormulaC35H41ClN2O6
Molecular Weight621.17 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CN(C(=O)OC(C)(C)C)C3)cc1)C(=O)C2
InChIInChI=1S/C35H41ClN2O6/c1-21(2)43-30-18-28-23(16-29(30)42-7)17-31(39)38(32(28)22-8-12-26(36)13-9-22)27-14-10-24(11-15-27)35(6,41)25-19-37(20-25)33(40)44-34(3,4)5/h8-16,18,21,25,32,41H,17,19-20H2,1-7H3/t32-,35?/m0/s1
InChIKeyJLNBAKTYKZWQLO-GYXLRUHFSA-N
XLogP6.89
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.17
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate (CID 71145613) is tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CN(C(=O)OC(C)(C)C)C3)cc1)C(=O)C2.
What is the InChIKey of tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?
The InChIKey is JLNBAKTYKZWQLO-GYXLRUHFSA-N. The full InChI is InChI=1S/C35H41ClN2O6/c1-21(2)43-30-18-28-23(16-29(30)42-7)17-31(39)38(32(28)22-8-12-26(36)13-9-22)27-14-10-24(11-15-27)35(6,41)25-19-37(20-25)33(40)44-34(3,4)5/h8-16,18,21,25,32,41H,17,19-20H2,1-7H3/t32-,35?/m0/s1.
What are the key properties of tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate has a molecular weight of 621.17 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate is sourced from PubChem (CID 71145613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).