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

C22H34N4O2 — CID 134347895

IUPAC(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(C(N)=O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C22H34N4O2/c1-14(2)20(13-26-8-6-15(3)7-9-26)25-22(28)19-11-16-4-5-17(21(23)27)10-18(16)12-24-19/h4-5,10,14-15,19-20,24H,6-9,11-13H2,1-3H3,(H2,23,27)(H,25,28)/t19-,20-/m1/s1
InChIKeyLHVKPHBWJAFKHT-WOJBJXKFSA-N
MW386.54 g/mol
LogP1.67
Rot. Bonds6

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

(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (PubChem CID 134347895) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
PubChem CID134347895
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(C(N)=O)cc3CN2)C(C)C)CC1
InChIInChI=1S/C22H34N4O2/c1-14(2)20(13-26-8-6-15(3)7-9-26)25-22(28)19-11-16-4-5-17(21(23)27)10-18(16)12-24-19/h4-5,10,14-15,19-20,24H,6-9,11-13H2,1-3H3,(H2,23,27)(H,25,28)/t19-,20-/m1/s1
InChIKeyLHVKPHBWJAFKHT-WOJBJXKFSA-N
XLogP1.67
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide with MolForge

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Related Compounds

Nvp-dky709
CID 137519326
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
Naphthalenediimide
CID 157464
N1,N3-Bis(2,2,6,6-tetramethylpiperidin-4-YL)isophthalamide
CID 6451919
3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11657376
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
c-Olaparib
CID 124081213
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 157049311
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide
CID 25132856
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The IUPAC name of (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (CID 134347895) is (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The canonical SMILES for (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is CC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(C(N)=O)cc3CN2)C(C)C)CC1.
What is the InChIKey of (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The InChIKey is LHVKPHBWJAFKHT-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-14(2)20(13-26-8-6-15(3)7-9-26)25-22(28)19-11-16-4-5-17(21(23)27)10-18(16)12-24-19/h4-5,10,14-15,19-20,24H,6-9,11-13H2,1-3H3,(H2,23,27)(H,25,28)/t19-,20-/m1/s1.
What are the key properties of (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide has a molecular weight of 386.54 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is sourced from PubChem (CID 134347895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).