N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

C28H28N4O2 — CID 71168884

IUPACN-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCN(CCNC(=O)C1c2ccccc2C(=O)NC1c1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H28N4O2/c1-32(18-19-9-3-2-4-10-19)16-15-29-28(34)25-21-12-5-6-13-22(21)27(33)31-26(25)23-17-30-24-14-8-7-11-20(23)24/h2-14,17,25-26,30H,15-16,18H2,1H3,(H,29,34)(H,31,33)
InChIKeyZZAYLAAPKNJZHZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 71168884) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID71168884
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCN(CCNC(=O)C1c2ccccc2C(=O)NC1c1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H28N4O2/c1-32(18-19-9-3-2-4-10-19)16-15-29-28(34)25-21-12-5-6-13-22(21)27(33)31-26(25)23-17-30-24-14-8-7-11-20(23)24/h2-14,17,25-26,30H,15-16,18H2,1H3,(H,29,34)(H,31,33)
InChIKeyZZAYLAAPKNJZHZ-UHFFFAOYSA-N
XLogP3.98
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 119862283
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111968196
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
N-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166370652
3-amino-N-[2-[benzyl(methyl)amino]ethyl]cyclopentane-1-carboxamide
CID 119862236
N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
N-[3-[benzyl(methyl)amino]propyl]-1H-indazole-3-carboxamide
CID 41277760
(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-N-phenylmethoxy-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 89098262

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 71168884) is N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is CN(CCNC(=O)C1c2ccccc2C(=O)NC1c1c[nH]c2ccccc12)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is ZZAYLAAPKNJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-32(18-19-9-3-2-4-10-19)16-15-29-28(34)25-21-12-5-6-13-22(21)27(33)31-26(25)23-17-30-24-14-8-7-11-20(23)24/h2-14,17,25-26,30H,15-16,18H2,1H3,(H,29,34)(H,31,33).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 71168884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).