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

C37H41ClN6O2 — CID 11308184

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(Cc1cccnc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C37H41ClN6O2/c1-42(25-28-7-6-16-39-23-28)26-31-10-4-5-11-35(31)43-17-19-44(20-18-43)37(46)34(21-27-12-14-32(38)15-13-27)41-36(45)33-22-29-8-2-3-9-30(29)24-40-33/h2-16,23,33-34,40H,17-22,24-26H2,1H3,(H,41,45)/t33-,34-/m1/s1
InChIKeyGJMUDCRPJZKNLL-KKLWWLSJSA-N
MW637.23 g/mol
LogP4.46
Rot. Bonds10

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11308184) has the molecular formula C37H41ClN6O2 and a molecular weight of 637.23 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11308184
Molecular FormulaC37H41ClN6O2
Molecular Weight637.23 g/mol
Exact Mass636.30
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(Cc1cccnc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C37H41ClN6O2/c1-42(25-28-7-6-16-39-23-28)26-31-10-4-5-11-35(31)43-17-19-44(20-18-43)37(46)34(21-27-12-14-32(38)15-13-27)41-36(45)33-22-29-8-2-3-9-30(29)24-40-33/h2-16,23,33-34,40H,17-22,24-26H2,1H3,(H,41,45)/t33-,34-/m1/s1
InChIKeyGJMUDCRPJZKNLL-KKLWWLSJSA-N
XLogP4.46
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.23
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11308184) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(Cc1cccnc1)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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GJMUDCRPJZKNLL-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H41ClN6O2/c1-42(25-28-7-6-16-39-23-28)26-31-10-4-5-11-35(31)43-17-19-44(20-18-43)37(46)34(21-27-12-14-32(38)15-13-27)41-36(45)33-22-29-8-2-3-9-30(29)24-40-33/h2-16,23,33-34,40H,17-22,24-26H2,1H3,(H,41,45)/t33-,34-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]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-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 637.23 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11308184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).