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

C28H30F3N3O4 — CID 175938801

IUPAC6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4c(c3)N(CC(F)(F)F)CCC4)c(=O)c2cc1OC
InChIInChI=1S/C28H30F3N3O4/c1-37-24-14-20-21(15-25(24)38-2)27(36)34(16-22(20)26(35)32-10-4-3-5-11-32)19-9-8-18-7-6-12-33(23(18)13-19)17-28(29,30)31/h8-9,13-16H,3-7,10-12,17H2,1-2H3
InChIKeyPSJCIZVCHZFBEV-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.95
Rot. Bonds5

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

6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one (PubChem CID 175938801) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
PubChem CID175938801
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
SMILESCOc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4c(c3)N(CC(F)(F)F)CCC4)c(=O)c2cc1OC
InChIInChI=1S/C28H30F3N3O4/c1-37-24-14-20-21(15-25(24)38-2)27(36)34(16-22(20)26(35)32-10-4-3-5-11-32)19-9-8-18-7-6-12-33(23(18)13-19)17-28(29,30)31/h8-9,13-16H,3-7,10-12,17H2,1-2H3
InChIKeyPSJCIZVCHZFBEV-UHFFFAOYSA-N
XLogP4.95
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
CID 175938853
6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938805
2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938937
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)isoquinolin-1-one
CID 175938979
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575
6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 5322754
6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
CID 5322758

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one (CID 175938801) is 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one is COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4c(c3)N(CC(F)(F)F)CCC4)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one?
The InChIKey is PSJCIZVCHZFBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-37-24-14-20-21(15-25(24)38-2)27(36)34(16-22(20)26(35)32-10-4-3-5-11-32)19-9-8-18-7-6-12-33(23(18)13-19)17-28(29,30)31/h8-9,13-16H,3-7,10-12,17H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one?
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one has a molecular weight of 529.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one is sourced from PubChem (CID 175938801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).