N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide

C23H31N3O3 — CID 91953669

IUPACN-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide
SMILESO=C(CCCC(=O)N(C(=O)C1CCCNC1)C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c27-21(25-14-12-17-5-1-2-6-19(17)16-25)8-3-9-22(28)26(20-10-11-20)23(29)18-7-4-13-24-15-18/h1-2,5-6,18,20,24H,3-4,7-16H2
InChIKeyHMQQKFWSXGIOOT-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.26
Rot. Bonds6

About N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide

N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide (PubChem CID 91953669) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide
PubChem CID91953669
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide
SMILESO=C(CCCC(=O)N(C(=O)C1CCCNC1)C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c27-21(25-14-12-17-5-1-2-6-19(17)16-25)8-3-9-22(28)26(20-10-11-20)23(29)18-7-4-13-24-15-18/h1-2,5-6,18,20,24H,3-4,7-16H2
InChIKeyHMQQKFWSXGIOOT-UHFFFAOYSA-N
XLogP2.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-oxopentanamide
CID 95748596
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide
CID 119849996
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate
CID 143587055
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide;dihydrochloride
CID 119849995
4-phenyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119312368
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide (CID 91953669) is N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide is O=C(CCCC(=O)N(C(=O)C1CCCNC1)C1CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide?
The InChIKey is HMQQKFWSXGIOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(25-14-12-17-5-1-2-6-19(17)16-25)8-3-9-22(28)26(20-10-11-20)23(29)18-7-4-13-24-15-18/h1-2,5-6,18,20,24H,3-4,7-16H2.
What are the key properties of N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide?
N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 91953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).