2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one

C30H41N3O5 — CID 68988263

IUPAC2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCOCC(C)N1CCCN(c2ccc(N3CCc4cc(OCC5CCCO5)ccc4C3=O)cc2OC)CC1
InChIInChI=1S/C30H41N3O5/c1-22(20-35-2)31-12-5-13-32(16-15-31)28-10-7-24(19-29(28)36-3)33-14-11-23-18-25(8-9-27(23)30(33)34)38-21-26-6-4-17-37-26/h7-10,18-19,22,26H,4-6,11-17,20-21H2,1-3H3
InChIKeyPXGCFGBEAYOBHF-UHFFFAOYSA-N
MW523.67 g/mol
LogP4.00
Rot. Bonds9

About 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one

2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 68988263) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one
PubChem CID68988263
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCOCC(C)N1CCCN(c2ccc(N3CCc4cc(OCC5CCCO5)ccc4C3=O)cc2OC)CC1
InChIInChI=1S/C30H41N3O5/c1-22(20-35-2)31-12-5-13-32(16-15-31)28-10-7-24(19-29(28)36-3)33-14-11-23-18-25(8-9-27(23)30(33)34)38-21-26-6-4-17-37-26/h7-10,18-19,22,26H,4-6,11-17,20-21H2,1-3H3
InChIKeyPXGCFGBEAYOBHF-UHFFFAOYSA-N
XLogP4.00
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 68991878
6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one
CID 68987973
6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one
CID 76629559
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2R)-5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-yl]-3,4-dihydroisoquinolin-1-one
CID 46892784
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
6-[[(2S)-oxolan-2-yl]methoxy]-2-[(2S)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4-dihydroisoquinolin-1-one
CID 59505906
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3471344
2-[(2S)-6-[(2-ethoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-[[(2S)-oxolan-2-yl]methoxy]-3,4-dihydroisoquinolin-1-one
CID 59505994
2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 143525560

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one (CID 68988263) is 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one is COCC(C)N1CCCN(c2ccc(N3CCc4cc(OCC5CCCO5)ccc4C3=O)cc2OC)CC1.
What is the InChIKey of 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PXGCFGBEAYOBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-22(20-35-2)31-12-5-13-32(16-15-31)28-10-7-24(19-29(28)36-3)33-14-11-23-18-25(8-9-27(23)30(33)34)38-21-26-6-4-17-37-26/h7-10,18-19,22,26H,4-6,11-17,20-21H2,1-3H3.
What are the key properties of 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one?
2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 523.67 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 68988263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).