(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C29H31ClN4O2 — CID 11375529

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26-,27-/m1/s1
InChIKeyZOGSKNWLMZTMHU-KAYWLYCHSA-N
MW503.05 g/mol
LogP3.43
Rot. Bonds6

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11375529) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11375529
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26-,27-/m1/s1
InChIKeyZOGSKNWLMZTMHU-KAYWLYCHSA-N
XLogP3.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.05
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11375529) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ZOGSKNWLMZTMHU-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26-,27-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 503.05 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11375529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).