1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide

C21H32N4O2 — CID 33413147

IUPAC1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
SMILESCC(C)[C@@H](CNC(=O)N1CCC(C(N)=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O2/c1-15(2)19(25-12-7-16-5-3-4-6-18(16)14-25)13-23-21(27)24-10-8-17(9-11-24)20(22)26/h3-6,15,17,19H,7-14H2,1-2H3,(H2,22,26)(H,23,27)/t19-/m1/s1
InChIKeyVHJPGAVFIGVILL-LJQANCHMSA-N
MW372.51 g/mol
LogP1.98
Rot. Bonds5

About 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide

1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide (PubChem CID 33413147) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
PubChem CID33413147
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
SMILESCC(C)[C@@H](CNC(=O)N1CCC(C(N)=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O2/c1-15(2)19(25-12-7-16-5-3-4-6-18(16)14-25)13-23-21(27)24-10-8-17(9-11-24)20(22)26/h3-6,15,17,19H,7-14H2,1-2H3,(H2,22,26)(H,23,27)/t19-/m1/s1
InChIKeyVHJPGAVFIGVILL-LJQANCHMSA-N
XLogP1.98
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide with MolForge

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Related Compounds

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438280
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 95589740
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
CID 95234085
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide
CID 128582925
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
CID 111867315
ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156252
2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
CID 95586206
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide (CID 33413147) is 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide is CC(C)[C@@H](CNC(=O)N1CCC(C(N)=O)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide?
The InChIKey is VHJPGAVFIGVILL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)19(25-12-7-16-5-3-4-6-18(16)14-25)13-23-21(27)24-10-8-17(9-11-24)20(22)26/h3-6,15,17,19H,7-14H2,1-2H3,(H2,22,26)(H,23,27)/t19-/m1/s1.
What are the key properties of 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide?
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 33413147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).