N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride

C25H31ClN2O3 — CID 70204387

IUPACN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride
SMILESCCCC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1OCC.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-3-6-23(28)21-15-18(9-11-24(21)30-4-2)25(29)26-19-10-8-17-12-14-27-13-5-7-22(27)20(17)16-19;/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,26,29);1H
InChIKeyRQWROCNEOIAJBB-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.44
Rot. Bonds7

About N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride

N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride (PubChem CID 70204387) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride
PubChem CID70204387
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride
SMILESCCCC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1OCC.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-3-6-23(28)21-15-18(9-11-24(21)30-4-2)25(29)26-19-10-8-17-12-14-27-13-5-7-22(27)20(17)16-19;/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,26,29);1H
InChIKeyRQWROCNEOIAJBB-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride
CID 70206215
4-methyl-N-[8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 91539814
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide
CID 91378525
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
N-(3-chloro-4-methylphenyl)-4-ethoxy-3-methoxybenzamide
CID 3894156
3,4-diethoxy-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27637193
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
N-(3-chloro-4-methylphenyl)-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26087154
3,4,5-triethoxy-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27604624

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride?
The IUPAC name of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride (CID 70204387) is N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride?
The canonical SMILES for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride is CCCC(=O)c1cc(C(=O)Nc2ccc3c(c2)C2CCCN2CC3)ccc1OCC.Cl.
What is the InChIKey of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride?
The InChIKey is RQWROCNEOIAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.ClH/c1-3-6-23(28)21-15-18(9-11-24(21)30-4-2)25(29)26-19-10-8-17-12-14-27-13-5-7-22(27)20(17)16-19;/h8-11,15-16,22H,3-7,12-14H2,1-2H3,(H,26,29);1H.
What are the key properties of N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride?
N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-butanoyl-4-ethoxybenzamide;hydrochloride is sourced from PubChem (CID 70204387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).