(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H31N3O2 — CID 134355540

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1=CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H31N3O2/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19/h4-6,10,14,19-20,22,25H,7-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyUXCCCTCYPOXCHF-WOJBJXKFSA-N
MW357.50 g/mol
LogP2.20
Rot. Bonds5

About (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355540) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355540
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1=CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H31N3O2/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19/h4-6,10,14,19-20,22,25H,7-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyUXCCCTCYPOXCHF-WOJBJXKFSA-N
XLogP2.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355540) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1=CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is UXCCCTCYPOXCHF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19/h4-6,10,14,19-20,22,25H,7-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).