[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone

C30H38N4O3 — CID 11620342

IUPAC[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
InChIInChI=1S/C30H38N4O3/c1-31-21-24-20-26(11-12-27(24)28(22-31)23-7-9-25(36-3)10-8-23)37-19-5-14-33-15-17-34(18-16-33)30(35)29-6-4-13-32(29)2/h4,6-13,20,28H,5,14-19,21-22H2,1-3H3
InChIKeyOJNGRQJLBMORTD-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.84
Rot. Bonds8

About [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone

[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 11620342) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID11620342
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
InChIInChI=1S/C30H38N4O3/c1-31-21-24-20-26(11-12-27(24)28(22-31)23-7-9-25(36-3)10-8-23)37-19-5-14-33-15-17-34(18-16-33)30(35)29-6-4-13-32(29)2/h4,6-13,20,28H,5,14-19,21-22H2,1-3H3
InChIKeyOJNGRQJLBMORTD-UHFFFAOYSA-N
XLogP3.84
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
5-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-2-carbonitrile
CID 25218140
2-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49856086
(3S)-2-(4-cyclohexyloxypyridine-2-carbonyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11295426
1-(4-Ethylphenyl)-3-methyl-6-(4-(4-(1-phenylvinyl)cyclohexyl)butyl)-1,2,3,4-tetrahydronaphthalene
CID 11540601
(5-Aminopyridin-2-yl)(9-((2,2-dimethyl-2,3-dihydrobenzofuran-4-yl)methyl)-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 16065569
6-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carbonitrile
CID 25218019
Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
(3S)-N-(6-pentyl-3-pyridinyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400747
N-ethyl-2-[3-(3-methoxyphenyl)-1-oxo-7-(3-piperidin-1-ylpropoxy)pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 44467496
[3-[3-Methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
CID 49806001
N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 59475183

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 11620342) is [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1.
What is the InChIKey of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is OJNGRQJLBMORTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-31-21-24-20-26(11-12-27(24)28(22-31)23-7-9-25(36-3)10-8-23)37-19-5-14-33-15-17-34(18-16-33)30(35)29-6-4-13-32(29)2/h4,6-13,20,28H,5,14-19,21-22H2,1-3H3.
What are the key properties of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 502.66 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 11620342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).