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

C37H45ClN2O6 — CID 71145823

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

tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 71145823) has the molecular formula C37H45ClN2O6 and a molecular weight of 649.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate
• PubChem CID: 71145823
• Molecular Formula: C37H45ClN2O6
• Molecular Weight: 649.23 g/mol
• Exact Mass: 648.30
• IUPAC Name: tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc1)C(=O)C2
• InChI: InChI=1S/C37H45ClN2O6/c1-23(2)45-32-21-30-25(19-31(32)44-7)20-33(41)40(34(30)24-10-14-28(38)15-11-24)29-16-12-26(13-17-29)37(6,43)27-9-8-18-39(22-27)35(42)46-36(3,4)5/h10-17,19,21,23,27,34,43H,8-9,18,20,22H2,1-7H3/t27-,34-,37?/m0/s1
• InChIKey: QOAHFLOGIIVCSF-HOZAHCHHSA-N
• XLogP: 7.67
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.23
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate (CID 71145823) is tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc1)C(=O)C2.

What is the InChIKey of tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?

The InChIKey is QOAHFLOGIIVCSF-HOZAHCHHSA-N. The full InChI is InChI=1S/C37H45ClN2O6/c1-23(2)45-32-21-30-25(19-31(32)44-7)20-33(41)40(34(30)24-10-14-28(38)15-11-24)29-16-12-26(13-17-29)37(6,43)27-9-8-18-39(22-27)35(42)46-36(3,4)5/h10-17,19,21,23,27,34,43H,8-9,18,20,22H2,1-7H3/t27-,34-,37?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 649.23 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71145823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).