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

C31H35ClN4O3 — CID 11238126

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C31H35ClN4O3/c1-2-39-29-10-6-5-9-28(29)35-15-17-36(18-16-35)31(38)27(19-22-11-13-25(32)14-12-22)34-30(37)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,2,15-21H2,1H3,(H,34,37)/t26-,27-/m1/s1
InChIKeyUXFNZCRYDMKXGJ-KAYWLYCHSA-N
MW547.10 g/mol
LogP3.83
Rot. Bonds8

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11238126) has the molecular formula C31H35ClN4O3 and a molecular weight of 547.10 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)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-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11238126
Molecular FormulaC31H35ClN4O3
Molecular Weight547.10 g/mol
Exact Mass546.24
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C31H35ClN4O3/c1-2-39-29-10-6-5-9-28(29)35-15-17-36(18-16-35)31(38)27(19-22-11-13-25(32)14-12-22)34-30(37)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,2,15-21H2,1H3,(H,34,37)/t26-,27-/m1/s1
InChIKeyUXFNZCRYDMKXGJ-KAYWLYCHSA-N
XLogP3.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11238126) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is UXFNZCRYDMKXGJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H35ClN4O3/c1-2-39-29-10-6-5-9-28(29)35-15-17-36(18-16-35)31(38)27(19-22-11-13-25(32)14-12-22)34-30(37)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,2,15-21H2,1H3,(H,34,37)/t26-,27-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 3.83, 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-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11238126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).