7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

C27H25NO6S — CID 5186808

IUPAC7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccs1)CC2
InChIInChI=1S/C27H25NO6S/c1-16-11-26(29)34-22-13-18(6-7-19(16)22)33-15-21-20-14-24(32-3)23(31-2)12-17(20)8-9-28(21)27(30)25-5-4-10-35-25/h4-7,10-14,21H,8-9,15H2,1-3H3
InChIKeyMXROWBCKQINANC-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.00
Rot. Bonds6

About 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 5186808) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
PubChem CID5186808
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccs1)CC2
InChIInChI=1S/C27H25NO6S/c1-16-11-26(29)34-22-13-18(6-7-19(16)22)33-15-21-20-14-24(32-3)23(31-2)12-17(20)8-9-28(21)27(30)25-5-4-10-35-25/h4-7,10-14,21H,8-9,15H2,1-3H3
InChIKeyMXROWBCKQINANC-UHFFFAOYSA-N
XLogP5.00
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 3413532
7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4220273
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334
7-[[2-(2,3-dimethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 5184780
7-[[2-(2-bromobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948965
7-[[(1R)-6,7-dimethoxy-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158213
7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158161
7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
CID 5070301
7-[[6,7-dimethoxy-2-(2-naphthalen-1-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 43948964
7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158182
6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3404602
(1S)-N-butyl-6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2158275

Frequently Asked Questions

What is the IUPAC name of 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 5186808) is 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccs1)CC2.
What is the InChIKey of 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is MXROWBCKQINANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-16-11-26(29)34-22-13-18(6-7-19(16)22)33-15-21-20-14-24(32-3)23(31-2)12-17(20)8-9-28(21)27(30)25-5-4-10-35-25/h4-7,10-14,21H,8-9,15H2,1-3H3.
What are the key properties of 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?
7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 491.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6,7-dimethoxy-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 5186808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).