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

C36H37ClN4O3 — CID 11387898

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2OCc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C36H37ClN4O3/c37-30-16-14-26(15-17-30)22-32(39-35(42)31-23-28-10-4-5-11-29(28)24-38-31)36(43)41-20-18-40(19-21-41)33-12-6-7-13-34(33)44-25-27-8-2-1-3-9-27/h1-17,31-32,38H,18-25H2,(H,39,42)/t31-,32-/m1/s1
InChIKeyFVLWZORNFHTJCP-ROJLCIKYSA-N
MW609.17 g/mol
LogP5.01
Rot. Bonds9

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11387898) has the molecular formula C36H37ClN4O3 and a molecular weight of 609.17 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-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-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11387898
Molecular FormulaC36H37ClN4O3
Molecular Weight609.17 g/mol
Exact Mass608.26
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2OCc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C36H37ClN4O3/c37-30-16-14-26(15-17-30)22-32(39-35(42)31-23-28-10-4-5-11-29(28)24-38-31)36(43)41-20-18-40(19-21-41)33-12-6-7-13-34(33)44-25-27-8-2-1-3-9-27/h1-17,31-32,38H,18-25H2,(H,39,42)/t31-,32-/m1/s1
InChIKeyFVLWZORNFHTJCP-ROJLCIKYSA-N
XLogP5.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.17
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-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-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11387898) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-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-(2-phenylmethoxyphenyl)piperazin-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-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2OCc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is FVLWZORNFHTJCP-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H37ClN4O3/c37-30-16-14-26(15-17-30)22-32(39-35(42)31-23-28-10-4-5-11-29(28)24-38-31)36(43)41-20-18-40(19-21-41)33-12-6-7-13-34(33)44-25-27-8-2-1-3-9-27/h1-17,31-32,38H,18-25H2,(H,39,42)/t31-,32-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 609.17 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11387898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).