3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one

C26H28N2O4 — CID 51687023

IUPAC3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)C1CCC1)CC2
InChIInChI=1S/C26H28N2O4/c1-15-7-8-21-18(11-15)12-20(25(29)27-21)24-19-14-23(32-3)22(31-2)13-17(19)9-10-28(24)26(30)16-5-4-6-16/h7-8,11-14,16,24H,4-6,9-10H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyBYQMWUABEANZNA-XMMPIXPASA-N
MW432.52 g/mol
LogP4.13
Rot. Bonds4

About 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one

3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one (PubChem CID 51687023) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
PubChem CID51687023
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)C1CCC1)CC2
InChIInChI=1S/C26H28N2O4/c1-15-7-8-21-18(11-15)12-20(25(29)27-21)24-19-14-23(32-3)22(31-2)13-17(19)9-10-28(24)26(30)16-5-4-6-16/h7-8,11-14,16,24H,4-6,9-10H2,1-3H3,(H,27,29)/t24-/m1/s1
InChIKeyBYQMWUABEANZNA-XMMPIXPASA-N
XLogP4.13
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687504
3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51687019
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
(1R)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687543
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
(1S)-N-(3-ethoxypropyl)-6,7-dimethoxy-1-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51687063
3-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51686902
3-[(1S)-2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethyl-1H-quinolin-2-one
CID 51686998
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687943
3-[2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 24761913
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95803383

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one (CID 51687023) is 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one is COc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)C1CCC1)CC2.
What is the InChIKey of 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The InChIKey is BYQMWUABEANZNA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15-7-8-21-18(11-15)12-20(25(29)27-21)24-19-14-23(32-3)22(31-2)13-17(19)9-10-28(24)26(30)16-5-4-6-16/h7-8,11-14,16,24H,4-6,9-10H2,1-3H3,(H,27,29)/t24-/m1/s1.
What are the key properties of 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one has a molecular weight of 432.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51687023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).