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

C32H38ClN5O2 — CID 11226756

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
InChIKeyVJWZUOKQCXSJRH-FQLXRVMXSA-N
MW560.14 g/mol
LogP3.49
Rot. Bonds8

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

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11226756) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]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-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11226756
Molecular FormulaC32H38ClN5O2
Molecular Weight560.14 g/mol
Exact Mass559.27
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
InChIKeyVJWZUOKQCXSJRH-FQLXRVMXSA-N
XLogP3.49
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.14
LogP ≤ 53.49
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-[4-[2-[(dimethylamino)methyl]phenyl]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-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11226756) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]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-[(dimethylamino)methyl]phenyl]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-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)Cc1ccccc1N1CCN(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-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VJWZUOKQCXSJRH-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 560.14 g/mol, XLogP of 3.49, 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-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11226756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).