[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone

C28H27N3O5 — CID 43949112

IUPAC[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cncc3cccnc23)cc1
InChIInChI=1S/C28H27N3O5/c1-33-20-6-8-21(9-7-20)36-17-24-22-14-26(35-3)25(34-2)13-18(22)10-12-31(24)28(32)23-16-29-15-19-5-4-11-30-27(19)23/h4-9,11,13-16,24H,10,12,17H2,1-3H3
InChIKeyKIGLMXMYSVVREI-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.47
Rot. Bonds7

About [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone

[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone (PubChem CID 43949112) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone
PubChem CID43949112
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cncc3cccnc23)cc1
InChIInChI=1S/C28H27N3O5/c1-33-20-6-8-21(9-7-20)36-17-24-22-14-26(35-3)25(34-2)13-18(22)10-12-31(24)28(32)23-16-29-15-19-5-4-11-30-27(19)23/h4-9,11,13-16,24H,10,12,17H2,1-3H3
InChIKeyKIGLMXMYSVVREI-UHFFFAOYSA-N
XLogP4.47
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 139010540
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23882455
[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71746037
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-nitrophenyl)methanone
CID 4243664

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone (CID 43949112) is [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cncc3cccnc23)cc1.
What is the InChIKey of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone?
The InChIKey is KIGLMXMYSVVREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-33-20-6-8-21(9-7-20)36-17-24-22-14-26(35-3)25(34-2)13-18(22)10-12-31(24)28(32)23-16-29-15-19-5-4-11-30-27(19)23/h4-9,11,13-16,24H,10,12,17H2,1-3H3.
What are the key properties of [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone?
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone has a molecular weight of 485.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1,6-naphthyridin-8-yl)methanone is sourced from PubChem (CID 43949112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).