(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H46ClN5O3 — CID 23641441

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@@H](C(=O)N2CCCCC2)N(C2CCCCC2)C1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H46ClN5O3/c36-27-15-13-24(14-16-27)19-31(39-33(42)30-20-25-9-5-6-10-26(25)22-37-30)34(43)38-28-21-32(35(44)40-17-7-2-8-18-40)41(23-28)29-11-3-1-4-12-29/h5-6,9-10,13-16,28-32,37H,1-4,7-8,11-12,17-23H2,(H,38,43)(H,39,42)/t28-,30+,31+,32-/m0/s1
InChIKeyNCEFFERAMKZDES-NELGLHRDSA-N
MW620.24 g/mol
LogP3.99
Rot. Bonds8

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 23641441) has the molecular formula C35H46ClN5O3 and a molecular weight of 620.24 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID23641441
Molecular FormulaC35H46ClN5O3
Molecular Weight620.24 g/mol
Exact Mass619.33
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@@H](C(=O)N2CCCCC2)N(C2CCCCC2)C1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C35H46ClN5O3/c36-27-15-13-24(14-16-27)19-31(39-33(42)30-20-25-9-5-6-10-26(25)22-37-30)34(43)38-28-21-32(35(44)40-17-7-2-8-18-40)41(23-28)29-11-3-1-4-12-29/h5-6,9-10,13-16,28-32,37H,1-4,7-8,11-12,17-23H2,(H,38,43)(H,39,42)/t28-,30+,31+,32-/m0/s1
InChIKeyNCEFFERAMKZDES-NELGLHRDSA-N
XLogP3.99
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.24
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride
CID 23641438
(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
N-[3-(4-chlorophenyl)-1-[4-(1-cyclopentylethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-ethyl-N-methylethanamine
CID 142156931
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786575
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 22949144
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875578
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875577
(3R)-N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 137378852
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786554
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-phenylethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786414
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3R)-3-(naphthalen-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59295761

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 23641441) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@@H](C(=O)N2CCCCC2)N(C2CCCCC2)C1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NCEFFERAMKZDES-NELGLHRDSA-N. The full InChI is InChI=1S/C35H46ClN5O3/c36-27-15-13-24(14-16-27)19-31(39-33(42)30-20-25-9-5-6-10-26(25)22-37-30)34(43)38-28-21-32(35(44)40-17-7-2-8-18-40)41(23-28)29-11-3-1-4-12-29/h5-6,9-10,13-16,28-32,37H,1-4,7-8,11-12,17-23H2,(H,38,43)(H,39,42)/t28-,30+,31+,32-/m0/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 620.24 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 23641441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).