(3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H42ClN5O2 — CID 157160177

About (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 157160177) has the molecular formula C35H42ClN5O2 and a molecular weight of 600.21 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 157160177
• Molecular Formula: C35H42ClN5O2
• Molecular Weight: 600.21 g/mol
• Exact Mass: 599.30
• IUPAC Name: (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(NC(Cc1ccc(Cl)cc1)C1(N2CCN(c3ccccc3CN3CCCC3)CC2)CO1)[C@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C35H42ClN5O2/c36-30-13-11-26(12-14-30)21-33(38-34(42)31-22-27-7-1-2-8-28(27)23-37-31)35(25-43-35)41-19-17-40(18-20-41)32-10-4-3-9-29(32)24-39-15-5-6-16-39/h1-4,7-14,31,33,37H,5-6,15-25H2,(H,38,42)/t31-,33?,35?/m1/s1
• InChIKey: AMGWVGXWNMORAW-BVHOSPSZSA-N
• XLogP: 4.23
• TPSA: 63.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.21
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 157160177) is (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NC(Cc1ccc(Cl)cc1)C1(N2CCN(c3ccccc3CN3CCCC3)CC2)CO1)[C@H]1Cc2ccccc2CN1.

What is the InChIKey of (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is AMGWVGXWNMORAW-BVHOSPSZSA-N. The full InChI is InChI=1S/C35H42ClN5O2/c36-30-13-11-26(12-14-30)21-33(38-34(42)31-22-27-7-1-2-8-28(27)23-37-31)35(25-43-35)41-19-17-40(18-20-41)32-10-4-3-9-29(32)24-39-15-5-6-16-39/h1-4,7-14,31,33,37H,5-6,15-25H2,(H,38,42)/t31-,33?,35?/m1/s1.

What are the key properties of (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 600.21 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(4-chlorophenyl)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]piperazin-1-yl]oxiran-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 157160177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).