tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H44ClN3O5 — CID 69153176

About tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69153176) has the molecular formula C37H44ClN3O5 and a molecular weight of 646.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 69153176
• Molecular Formula: C37H44ClN3O5
• Molecular Weight: 646.23 g/mol
• Exact Mass: 645.30
• IUPAC Name: tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CCO)CC1
• InChI: InChI=1S/C37H44ClN3O5/c1-37(2,3)46-36(45)41-24-29-10-5-4-9-28(29)23-33(41)34(43)39-32(22-25-12-14-30(38)15-13-25)35(44)40-19-16-27(17-20-40)31-11-7-6-8-26(31)18-21-42/h4-15,27,32-33,42H,16-24H2,1-3H3,(H,39,43)/t32-,33+/m1/s1
• InChIKey: UHMYLSFAFWHCFS-SAIUNTKASA-N
• XLogP: 5.67
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.23
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69153176) is tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CCO)CC1.

What is the InChIKey of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is UHMYLSFAFWHCFS-SAIUNTKASA-N. The full InChI is InChI=1S/C37H44ClN3O5/c1-37(2,3)46-36(45)41-24-29-10-5-4-9-28(29)23-33(41)34(43)39-32(22-25-12-14-30(38)15-13-25)35(44)40-19-16-27(17-20-40)31-11-7-6-8-26(31)18-21-42/h4-15,27,32-33,42H,16-24H2,1-3H3,(H,39,43)/t32-,33+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 646.23 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69153176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).