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

C21H33N3O — CID 134347990

IUPACN-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCCN(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(C)C)C1
InChIInChI=1S/C21H33N3O/c1-15(2)20(14-24-10-6-7-16(3)13-24)23-21(25)19-11-17-8-4-5-9-18(17)12-22-19/h4-5,8-9,15-16,19-20,22H,6-7,10-14H2,1-3H3,(H,23,25)/t16?,19?,20-/m1/s1
InChIKeyIMXYVWDPKANJGY-RRWXTXHCSA-N
MW343.52 g/mol
LogP2.57
Rot. Bonds5

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

N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134347990) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134347990
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC NameN-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCCN(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(C)C)C1
InChIInChI=1S/C21H33N3O/c1-15(2)20(14-24-10-6-7-16(3)13-24)23-21(25)19-11-17-8-4-5-9-18(17)12-22-19/h4-5,8-9,15-16,19-20,22H,6-7,10-14H2,1-3H3,(H,23,25)/t16?,19?,20-/m1/s1
InChIKeyIMXYVWDPKANJGY-RRWXTXHCSA-N
XLogP2.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(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
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853
N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 118239172
(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
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62407046
(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)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139433199
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279812
(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
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134347990) is N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1CCCN(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(C)C)C1.
What is the InChIKey of N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is IMXYVWDPKANJGY-RRWXTXHCSA-N. The full InChI is InChI=1S/C21H33N3O/c1-15(2)20(14-24-10-6-7-16(3)13-24)23-21(25)19-11-17-8-4-5-9-18(17)12-22-19/h4-5,8-9,15-16,19-20,22H,6-7,10-14H2,1-3H3,(H,23,25)/t16?,19?,20-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 343.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134347990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).