(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C35H50ClN5O2 — CID 68562633

IUPAC(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCC(C)CN(C1CCN(C(C)C)CC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2NCCc3ccccc32)C1
InChIInChI=1S/C35H50ClN5O2/c1-24(2)22-41(29-14-18-39(19-15-29)25(3)4)30-16-20-40(23-30)35(43)32(21-26-9-11-28(36)12-10-26)38-34(42)33-31-8-6-5-7-27(31)13-17-37-33/h5-12,24-25,29-30,32-33,37H,13-23H2,1-4H3,(H,38,42)/t30-,32+,33+/m0/s1
InChIKeySXWQKPLJCQQYMZ-FCIJAXDVSA-N
MW608.27 g/mol
LogP4.69
Rot. Bonds10

About (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 68562633) has the molecular formula C35H50ClN5O2 and a molecular weight of 608.27 g/mol. Its IUPAC name is (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID68562633
Molecular FormulaC35H50ClN5O2
Molecular Weight608.27 g/mol
Exact Mass607.37
IUPAC Name(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCC(C)CN(C1CCN(C(C)C)CC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2NCCc3ccccc32)C1
InChIInChI=1S/C35H50ClN5O2/c1-24(2)22-41(29-14-18-39(19-15-29)25(3)4)30-16-20-40(23-30)35(43)32(21-26-9-11-28(36)12-10-26)38-34(42)33-31-8-6-5-7-27(31)13-17-37-33/h5-12,24-25,29-30,32-33,37H,13-23H2,1-4H3,(H,38,42)/t30-,32+,33+/m0/s1
InChIKeySXWQKPLJCQQYMZ-FCIJAXDVSA-N
XLogP4.69
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.27
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
CID 70878786
N-[(2R)-1-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68558782
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 70878680
N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 91486842
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 46221512
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 75153579
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173135481
N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68564894
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173142774
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 68562633) is (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CC(C)CN(C1CCN(C(C)C)CC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2NCCc3ccccc32)C1.
What is the InChIKey of (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is SXWQKPLJCQQYMZ-FCIJAXDVSA-N. The full InChI is InChI=1S/C35H50ClN5O2/c1-24(2)22-41(29-14-18-39(19-15-29)25(3)4)30-16-20-40(23-30)35(43)32(21-26-9-11-28(36)12-10-26)38-34(42)33-31-8-6-5-7-27(31)13-17-37-33/h5-12,24-25,29-30,32-33,37H,13-23H2,1-4H3,(H,38,42)/t30-,32+,33+/m0/s1.
What are the key properties of (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 608.27 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 68562633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).