(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C30H33ClN4O3 — CID 11237928

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CO)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C30H33ClN4O3/c31-25-11-9-21(10-12-25)17-27(33-29(37)26-18-22-5-1-2-6-23(22)19-32-26)30(38)35-15-13-34(14-16-35)28-8-4-3-7-24(28)20-36/h1-12,26-27,32,36H,13-20H2,(H,33,37)/t26-,27-/m1/s1
InChIKeyPZLPJYDHCHHZDQ-KAYWLYCHSA-N
MW533.07 g/mol
LogP2.92
Rot. Bonds7

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11237928) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11237928
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CO)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C30H33ClN4O3/c31-25-11-9-21(10-12-25)17-27(33-29(37)26-18-22-5-1-2-6-23(22)19-32-26)30(38)35-15-13-34(14-16-35)28-8-4-3-7-24(28)20-36/h1-12,26-27,32,36H,13-20H2,(H,33,37)/t26-,27-/m1/s1
InChIKeyPZLPJYDHCHHZDQ-KAYWLYCHSA-N
XLogP2.92
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11237928) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CO)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is PZLPJYDHCHHZDQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c31-25-11-9-21(10-12-25)17-27(33-29(37)26-18-22-5-1-2-6-23(22)19-32-26)30(38)35-15-13-34(14-16-35)28-8-4-3-7-24(28)20-36/h1-12,26-27,32,36H,13-20H2,(H,33,37)/t26-,27-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11237928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).