(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C25H34N4O2 — CID 127050532

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C25H34N4O2/c1-17(2)24(16-29-10-7-18(8-11-29)20-4-3-9-26-14-20)28-25(31)23-13-19-5-6-22(30)12-21(19)15-27-23/h3-6,9,12,14,17-18,23-24,27,30H,7-8,10-11,13,15-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyJEDPLECSEZEJEI-DNQXCXABSA-N
MW422.57 g/mol
LogP2.82
Rot. Bonds6

About (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 127050532) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID127050532
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C25H34N4O2/c1-17(2)24(16-29-10-7-18(8-11-29)20-4-3-9-26-14-20)28-25(31)23-13-19-5-6-22(30)12-21(19)15-27-23/h3-6,9,12,14,17-18,23-24,27,30H,7-8,10-11,13,15-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyJEDPLECSEZEJEI-DNQXCXABSA-N
XLogP2.82
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N'-hydroxy-N-[(2R)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311313
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345784
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345944
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346002
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(isoquinolin-5-ylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 44346181
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127048683
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052128
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052129
(S)-2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-pyrrol-1-yl-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 11796280
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485212
(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-pyridin-3-yl-propionylamino)-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44274561
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345804

Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 127050532) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CCC(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is JEDPLECSEZEJEI-DNQXCXABSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-17(2)24(16-29-10-7-18(8-11-29)20-4-3-9-26-14-20)28-25(31)23-13-19-5-6-22(30)12-21(19)15-27-23/h3-6,9,12,14,17-18,23-24,27,30H,7-8,10-11,13,15-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 127050532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).