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

C30H33ClN4O3 — CID 11295536

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C30H33ClN4O3/c1-38-28-9-5-4-8-27(28)34-14-16-35(17-15-34)30(37)26(18-21-10-12-24(31)13-11-21)33-29(36)25-19-22-6-2-3-7-23(22)20-32-25/h2-13,25-26,32H,14-20H2,1H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyCZYWISSWYXNFKP-CLJLJLNGSA-N
MW533.07 g/mol
LogP3.44
Rot. Bonds7

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11295536) 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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11295536
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C30H33ClN4O3/c1-38-28-9-5-4-8-27(28)34-14-16-35(17-15-34)30(37)26(18-21-10-12-24(31)13-11-21)33-29(36)25-19-22-6-2-3-7-23(22)20-32-25/h2-13,25-26,32H,14-20H2,1H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyCZYWISSWYXNFKP-CLJLJLNGSA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11295536) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccccc1N1CCN(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-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is CZYWISSWYXNFKP-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-38-28-9-5-4-8-27(28)34-14-16-35(17-15-34)30(37)26(18-21-10-12-24(31)13-11-21)33-29(36)25-19-22-6-2-3-7-23(22)20-32-25/h2-13,25-26,32H,14-20H2,1H3,(H,33,36)/t25-,26-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)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 3.44, 7 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-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11295536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).