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

C24H32N2O6 — CID 5322748

IUPACethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C24H32N2O6/c1-6-32-24(29)16-7-9-25(10-8-16)23(28)19-14-26(13-15(2)3)22(27)18-12-21(31-5)20(30-4)11-17(18)19/h11-12,14-16H,6-10,13H2,1-5H3
InChIKeyGUJHSFYUYRHUCO-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.09
Rot. Bonds7

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

ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate (PubChem CID 5322748) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
PubChem CID5322748
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nameethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIInChI=1S/C24H32N2O6/c1-6-32-24(29)16-7-9-25(10-8-16)23(28)19-14-26(13-15(2)3)22(27)18-12-21(31-5)20(30-4)11-17(18)19/h11-12,14-16H,6-10,13H2,1-5H3
InChIKeyGUJHSFYUYRHUCO-UHFFFAOYSA-N
XLogP3.09
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 5322774
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
ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
CID 5322819
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-4-carboxylate
CID 110763374
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-(5-ethyl-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761989
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 71565997
ethyl 1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 27555135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate (CID 5322748) is ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1.
What is the InChIKey of ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is GUJHSFYUYRHUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-6-32-24(29)16-7-9-25(10-8-16)23(28)19-14-26(13-15(2)3)22(27)18-12-21(31-5)20(30-4)11-17(18)19/h11-12,14-16H,6-10,13H2,1-5H3.
What are the key properties of ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 5322748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).