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

C30H36N4O3 — CID 11540601

IUPAC[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
InChIInChI=1S/C30H36N4O3/c1-32-21-25-20-27(8-9-28(25)29(22-32)23-4-6-26(36-2)7-5-23)37-19-3-14-33-15-17-34(18-16-33)30(35)24-10-12-31-13-11-24/h4-13,20,29H,3,14-19,21-22H2,1-2H3
InChIKeyFJZUSTRVJVXQSY-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.89
Rot. Bonds8

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

[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 11540601) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 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]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID11540601
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
InChIInChI=1S/C30H36N4O3/c1-32-21-25-20-27(8-9-28(25)29(22-32)23-4-6-26(36-2)7-5-23)37-19-3-14-33-15-17-34(18-16-33)30(35)24-10-12-31-13-11-24/h4-13,20,29H,3,14-19,21-22H2,1-2H3
InChIKeyFJZUSTRVJVXQSY-UHFFFAOYSA-N
XLogP3.89
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.89
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]-pyridin-4-ylmethanone with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
2-(4-Methylphenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 717251
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(4-pyridyl)isoquinolin-1(2H)-one
CID 53327908
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
(1-Oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11950826
[9-[[3-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 11951000
4-(4-Methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983459
4-(3-Methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983578
[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
CID 16065567
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-3-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794679

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]-pyridin-4-ylmethanone?
The IUPAC name of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 11540601) is [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone.
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]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)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]-pyridin-4-ylmethanone?
The InChIKey is FJZUSTRVJVXQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-32-21-25-20-27(8-9-28(25)29(22-32)23-4-6-26(36-2)7-5-23)37-19-3-14-33-15-17-34(18-16-33)30(35)24-10-12-31-13-11-24/h4-13,20,29H,3,14-19,21-22H2,1-2H3.
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]-pyridin-4-ylmethanone?
[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 500.64 g/mol, XLogP of 3.89, 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 11540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).