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

C26H29N3O5 — CID 51687504

IUPAC3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-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)N1CCOCC1)CC2
InChIInChI=1S/C26H29N3O5/c1-16-4-5-21-18(12-16)13-20(25(30)27-21)24-19-15-23(33-3)22(32-2)14-17(19)6-7-29(24)26(31)28-8-10-34-11-9-28/h4-5,12-15,24H,6-11H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyWHLJZKXXRLDGAX-DEOSSOPVSA-N
MW463.53 g/mol
LogP3.25
Rot. Bonds3

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

3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one (PubChem CID 51687504) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
PubChem CID51687504
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-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)N1CCOCC1)CC2
InChIInChI=1S/C26H29N3O5/c1-16-4-5-21-18(12-16)13-20(25(30)27-21)24-19-15-23(33-3)22(32-2)14-17(19)6-7-29(24)26(31)28-8-10-34-11-9-28/h4-5,12-15,24H,6-11H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyWHLJZKXXRLDGAX-DEOSSOPVSA-N
XLogP3.25
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 43817104
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
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-[2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 24761913
(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-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethyl-1H-quinolin-2-one
CID 51686998
3-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-ethoxy-1H-quinolin-2-one
CID 51686902
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687943
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one (CID 51687504) is 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-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)N1CCOCC1)CC2.
What is the InChIKey of 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
The InChIKey is WHLJZKXXRLDGAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-4-5-21-18(12-16)13-20(25(30)27-21)24-19-15-23(33-3)22(32-2)14-17(19)6-7-29(24)26(31)28-8-10-34-11-9-28/h4-5,12-15,24H,6-11H2,1-3H3,(H,27,30)/t24-/m0/s1.
What are the key properties of 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one?
3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one has a molecular weight of 463.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51687504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).