6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one

C26H27N3O5 — CID 175938805

IUPAC6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc(-n2cc(C(=O)N3CCCCC3)c3cc(OC)c(OC)cc3c2=O)c2cc[nH]c2c1
InChIInChI=1S/C26H27N3O5/c1-32-16-11-21-17(7-8-27-21)22(12-16)29-15-20(25(30)28-9-5-4-6-10-28)18-13-23(33-2)24(34-3)14-19(18)26(29)31/h7-8,11-15,27H,4-6,9-10H2,1-3H3
InChIKeyLECMGPHTUFYFRV-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.12
Rot. Bonds5

About 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one

6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 175938805) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
PubChem CID175938805
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
SMILESCOc1cc(-n2cc(C(=O)N3CCCCC3)c3cc(OC)c(OC)cc3c2=O)c2cc[nH]c2c1
InChIInChI=1S/C26H27N3O5/c1-32-16-11-21-17(7-8-27-21)22(12-16)29-15-20(25(30)28-9-5-4-6-10-28)18-13-23(33-2)24(34-3)14-19(18)26(29)31/h7-8,11-15,27H,4-6,9-10H2,1-3H3
InChIKeyLECMGPHTUFYFRV-UHFFFAOYSA-N
XLogP4.12
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938937
(6-methoxy-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206512
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
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
CID 175938853
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one (CID 175938805) is 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one is COc1cc(-n2cc(C(=O)N3CCCCC3)c3cc(OC)c(OC)cc3c2=O)c2cc[nH]c2c1.
What is the InChIKey of 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is LECMGPHTUFYFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-32-16-11-21-17(7-8-27-21)22(12-16)29-15-20(25(30)28-9-5-4-6-10-28)18-13-23(33-2)24(34-3)14-19(18)26(29)31/h7-8,11-15,27H,4-6,9-10H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one?
6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 461.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 175938805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).