(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H33N3O2 — CID 134347874

IUPAC(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1=C(C)CN(CC(NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C22H33N3O2/c1-14(2)21(13-25-8-7-15(3)16(4)12-25)24-22(27)20-10-17-5-6-19(26)9-18(17)11-23-20/h5-6,9,14,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t20-,21?/m1/s1
InChIKeyOEMNDEYKLZLQKO-VQCQRNETSA-N
MW371.53 g/mol
LogP2.59
Rot. Bonds5

About (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134347874) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134347874
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1=C(C)CN(CC(NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C22H33N3O2/c1-14(2)21(13-25-8-7-15(3)16(4)12-25)24-22(27)20-10-17-5-6-19(26)9-18(17)11-23-20/h5-6,9,14,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t20-,21?/m1/s1
InChIKeyOEMNDEYKLZLQKO-VQCQRNETSA-N
XLogP2.59
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139433199
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-thiophen-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052130
(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355586
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050866
(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 130324271
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3R)-3-[[[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 160680459
(3R)-7-hydroxy-N-[(2S)-1-[(3R)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
CID 71682006
N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 118239172
7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 123279163
N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347990
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24822623
(3R)-7-(2-fluoroethoxy)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 118726848

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134347874) is (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1=C(C)CN(CC(NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1.
What is the InChIKey of (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OEMNDEYKLZLQKO-VQCQRNETSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-14(2)21(13-25-8-7-15(3)16(4)12-25)24-22(27)20-10-17-5-6-19(26)9-18(17)11-23-20/h5-6,9,14,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t20-,21?/m1/s1.
What are the key properties of (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134347874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).