1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide

C22H29N3O5 — CID 5322774

IUPAC1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc2c(C(=O)N3CCC(C(N)=O)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H29N3O5/c1-13(2)11-25-12-17(22(28)24-7-5-14(6-8-24)20(23)26)15-9-18(29-3)19(30-4)10-16(15)21(25)27/h9-10,12-14H,5-8,11H2,1-4H3,(H2,23,26)
InChIKeySDEGDWJUDOAHHO-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.01
Rot. Bonds6

About 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide

1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide (PubChem CID 5322774) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
PubChem CID5322774
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc2c(C(=O)N3CCC(C(N)=O)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H29N3O5/c1-13(2)11-25-12-17(22(28)24-7-5-14(6-8-24)20(23)26)15-9-18(29-3)19(30-4)10-16(15)21(25)27/h9-10,12-14H,5-8,11H2,1-4H3,(H2,23,26)
InChIKeySDEGDWJUDOAHHO-UHFFFAOYSA-N
XLogP2.01
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
CID 5322748
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
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 71565997
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
CID 5322772
1-[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxamide
CID 30148326
6,7-dimethoxy-N-methyl-N-(3-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 5322520

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide (CID 5322774) is 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide is COc1cc2c(C(=O)N3CCC(C(N)=O)CC3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is SDEGDWJUDOAHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13(2)11-25-12-17(22(28)24-7-5-14(6-8-24)20(23)26)15-9-18(29-3)19(30-4)10-16(15)21(25)27/h9-10,12-14H,5-8,11H2,1-4H3,(H2,23,26).
What are the key properties of 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide?
1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 5322774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).