N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide

C30H34N4O3 — CID 147432600

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIInChI=1S/C30H34N4O3/c1-32(2)27-11-9-22(10-12-27)30(37)34-18-25-8-7-23(15-26(25)19-34)29(36)31-16-28(35)20-33-14-13-21-5-3-4-6-24(21)17-33/h3-12,15,28,35H,13-14,16-20H2,1-2H3,(H,31,36)
InChIKeyDUQHYFJHWKPYMW-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.06
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 147432600) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID147432600
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIInChI=1S/C30H34N4O3/c1-32(2)27-11-9-22(10-12-27)30(37)34-18-25-8-7-23(15-26(25)19-34)29(36)31-16-28(35)20-33-14-13-21-5-3-4-6-24(21)17-33/h3-12,15,28,35H,13-14,16-20H2,1-2H3,(H,31,36)
InChIKeyDUQHYFJHWKPYMW-UHFFFAOYSA-N
XLogP3.06
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 53262437
CID 53262437
N-(2-hydroxyethyl)-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;dihydrochloride
CID 145963186
2-(2-(dimethylamino)ethyl)-6-((2-hydroxyethyl)amino)-1H-dibenzo[de,h]isoquinoline-1,3(2H)-dione
CID 10785822
5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one
CID 134156222
CID 138454790
CID 138454790
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 141534141
N-cyclopropyl-4-methyl-3-(4'-morpholin-4-yl-2-oxospiro[1H-indole-3,1'-cyclohexane]-6-yl)benzamide
CID 44250545
6-[(2-Hydroxyethyl)amino]-2-phenyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 4596908
N-[4-(3,4-Dihydro-2H-quinoline-1-carbonyl)-phenyl]-2,4-dimethyl-benzamide
CID 10667727
2-[2-(Dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
CID 44579344
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
CID 71521171
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71521282

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide (CID 147432600) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide is CN(C)c1ccc(C(=O)N2Cc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is DUQHYFJHWKPYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-32(2)27-11-9-22(10-12-27)30(37)34-18-25-8-7-23(15-26(25)19-34)29(36)31-16-28(35)20-33-14-13-21-5-3-4-6-24(21)17-33/h3-12,15,28,35H,13-14,16-20H2,1-2H3,(H,31,36).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 147432600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).