N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H25ClN4O2 — CID 126427797

IUPACN-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCNC(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C18H25ClN4O2/c19-16-5-1-3-13-12-23(9-6-15(13)16)18(25)21-7-10-22-8-2-4-14(11-22)17(20)24/h1,3,5,14H,2,4,6-12H2,(H2,20,24)(H,21,25)/t14-/m0/s1
InChIKeyFDIMDTCGCLJRGI-AWEZNQCLSA-N
MW364.88 g/mol
LogP1.61
Rot. Bonds4

About N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126427797) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126427797
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC NameN-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCNC(=O)N2CCc3c(Cl)cccc3C2)C1
InChIInChI=1S/C18H25ClN4O2/c19-16-5-1-3-13-12-23(9-6-15(13)16)18(25)21-7-10-22-8-2-4-14(11-22)17(20)24/h1,3,5,14H,2,4,6-12H2,(H2,20,24)(H,21,25)/t14-/m0/s1
InChIKeyFDIMDTCGCLJRGI-AWEZNQCLSA-N
XLogP1.61
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120990503
1-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]piperidine-3-carboxamide
CID 70718129
1-[2-(3,4-dihydro-2H-chromene-6-carbonylamino)ethyl]piperidine-3-carboxamide
CID 118761127
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
(3S)-1-[2-[[2-(dimethylamino)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 28733147
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 119779119
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[2-[[4-(methoxymethyl)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 74246457
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 77096074
(3R)-1-[2-[[4-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 99944023
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126427797) is N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)[C@H]1CCCN(CCNC(=O)N2CCc3c(Cl)cccc3C2)C1.
What is the InChIKey of N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FDIMDTCGCLJRGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c19-16-5-1-3-13-12-23(9-6-15(13)16)18(25)21-7-10-22-8-2-4-14(11-22)17(20)24/h1,3,5,14H,2,4,6-12H2,(H2,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 364.88 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).