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

C21H33N3O2 — CID 134355274

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H33N3O2/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/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyQHBNPMPKVNZQAM-WOJBJXKFSA-N
MW359.51 g/mol
LogP2.28
Rot. Bonds5

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

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355274) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-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-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355274
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H33N3O2/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/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyQHBNPMPKVNZQAM-WOJBJXKFSA-N
XLogP2.28
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-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-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355274) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1CCN(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-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QHBNPMPKVNZQAM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H33N3O2/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/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 2.28, 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-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).