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

C29H31ClN4O3 — CID 11179914

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)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(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H31ClN4O3/c30-23-11-9-20(10-12-23)17-25(32-28(36)24-18-21-5-1-2-6-22(21)19-31-24)29(37)34-15-13-33(14-16-34)26-7-3-4-8-27(26)35/h1-12,24-25,31,35H,13-19H2,(H,32,36)/t24-,25-/m1/s1
InChIKeyAZZPCQDTHBVKKH-JWQCQUIFSA-N
MW519.05 g/mol
LogP3.14
Rot. Bonds6

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11179914) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11179914
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)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(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H31ClN4O3/c30-23-11-9-20(10-12-23)17-25(32-28(36)24-18-21-5-1-2-6-22(21)19-31-24)29(37)34-15-13-33(14-16-34)26-7-3-4-8-27(26)35/h1-12,24-25,31,35H,13-19H2,(H,32,36)/t24-,25-/m1/s1
InChIKeyAZZPCQDTHBVKKH-JWQCQUIFSA-N
XLogP3.14
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11179914) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is AZZPCQDTHBVKKH-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c30-23-11-9-20(10-12-23)17-25(32-28(36)24-18-21-5-1-2-6-22(21)19-31-24)29(37)34-15-13-33(14-16-34)26-7-3-4-8-27(26)35/h1-12,24-25,31,35H,13-19H2,(H,32,36)/t24-,25-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 3.14, 6 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-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11179914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).