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

C35H35ClN4O3 — CID 11353851

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Oc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H35ClN4O3/c36-28-16-14-25(15-17-28)22-31(38-34(41)30-23-26-8-4-5-9-27(26)24-37-30)35(42)40-20-18-39(19-21-40)32-12-6-7-13-33(32)43-29-10-2-1-3-11-29/h1-17,30-31,37H,18-24H2,(H,38,41)/t30-,31-/m1/s1
InChIKeyDZKFKZCCUIAMEG-FIRIVFDPSA-N
MW595.14 g/mol
LogP5.22
Rot. Bonds8

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11353851) has the molecular formula C35H35ClN4O3 and a molecular weight of 595.14 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)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-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11353851
Molecular FormulaC35H35ClN4O3
Molecular Weight595.14 g/mol
Exact Mass594.24
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Oc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H35ClN4O3/c36-28-16-14-25(15-17-28)22-31(38-34(41)30-23-26-8-4-5-9-27(26)24-37-30)35(42)40-20-18-39(19-21-40)32-12-6-7-13-33(32)43-29-10-2-1-3-11-29/h1-17,30-31,37H,18-24H2,(H,38,41)/t30-,31-/m1/s1
InChIKeyDZKFKZCCUIAMEG-FIRIVFDPSA-N
XLogP5.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 55.22
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-phenoxyphenyl)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-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11353851) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(c2ccccc2Oc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DZKFKZCCUIAMEG-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H35ClN4O3/c36-28-16-14-25(15-17-28)22-31(38-34(41)30-23-26-8-4-5-9-27(26)24-37-30)35(42)40-20-18-39(19-21-40)32-12-6-7-13-33(32)43-29-10-2-1-3-11-29/h1-17,30-31,37H,18-24H2,(H,38,41)/t30-,31-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 595.14 g/mol, XLogP of 5.22, 8 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-phenoxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11353851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).