(Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C38H48ClN3O3S — CID 142031657

About (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 142031657) has the molecular formula C38H48ClN3O3S and a molecular weight of 662.34 g/mol. Its IUPAC name is (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 142031657
• Molecular Formula: C38H48ClN3O3S
• Molecular Weight: 662.34 g/mol
• Exact Mass: 661.31
• IUPAC Name: (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: C/C=C\C.CC(C)S(=O)CC1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C34H40ClN3O3S.C4H8/c1-24(2)42(41)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30;1-3-4-2/h3-15,24,30-31,36H,16-23H2,1-2H3,(H,37,39);3-4H,1-2H3/b;4-3-/t30-,31+,42?;/m0./s1
• InChIKey: VCGKPLHJEVLSRW-GWNVXTEZSA-N
• XLogP: 6.38
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.34
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 142031657) is (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C/C=C\C.CC(C)S(=O)CC1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is VCGKPLHJEVLSRW-GWNVXTEZSA-N. The full InChI is InChI=1S/C34H40ClN3O3S.C4H8/c1-24(2)42(41)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30;1-3-4-2/h3-15,24,30-31,36H,16-23H2,1-2H3,(H,37,39);3-4H,1-2H3/b;4-3-/t30-,31+,42?;/m0./s1.

What are the key properties of (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 662.34 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 142031657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).