(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H35N3O2 — CID 134355586

IUPAC(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@H](C)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H35N3O2/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/h5-6,9,14-16,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t15-,16+,20-,21-/m1/s1
InChIKeyCLCFQLVMHMQZBB-VAKZPMALSA-N
MW373.54 g/mol
LogP2.53
Rot. Bonds5

About (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355586) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355586
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@H](C)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H35N3O2/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/h5-6,9,14-16,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t15-,16+,20-,21-/m1/s1
InChIKeyCLCFQLVMHMQZBB-VAKZPMALSA-N
XLogP2.53
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CC[C@@H](C)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is CLCFQLVMHMQZBB-VAKZPMALSA-N. The full InChI is InChI=1S/C22H35N3O2/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/h5-6,9,14-16,20-21,23,26H,7-8,10-13H2,1-4H3,(H,24,27)/t15-,16+,20-,21-/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).