ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate

C25H31N3O4 — CID 5322819

IUPACethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
InChIInChI=1S/C25H31N3O4/c1-5-32-25(31)17-10-12-27(13-11-17)23(29)19-15-28(14-16(2)3)24(30)22-21(19)18-8-6-7-9-20(18)26(22)4/h6-9,15-17H,5,10-14H2,1-4H3
InChIKeyLACBZRGUKZILSI-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.56
Rot. Bonds5

About ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 5322819) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
PubChem CID5322819
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nameethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
InChIInChI=1S/C25H31N3O4/c1-5-32-25(31)17-10-12-27(13-11-17)23(29)19-15-28(14-16(2)3)24(30)22-21(19)18-8-6-7-9-20(18)26(22)4/h6-9,15-17H,5,10-14H2,1-4H3
InChIKeyLACBZRGUKZILSI-UHFFFAOYSA-N
XLogP3.56
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperazine-1-carboxylate
CID 3243588
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methyl-2-(2-methylpropyl)pyrido[3,4-b]indol-1-one
CID 5322859
ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
CID 5322748
ethyl 1-[1-(2-methylpropyl)indole-3-carbonyl]piperidine-3-carboxylate
CID 55915165
4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4991801
ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate
CID 50838501
2-cyclohexyl-4-(4-ethylpiperazine-1-carbonyl)-9-methylpyrido[3,4-b]indol-1-one
CID 20851918
ethyl 1-[2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetyl]piperidine-4-carboxylate
CID 46356947
ethyl 1-[2-[2-(9-oxoacridin-10-yl)acetyl]oxypropanoyl]piperidine-4-carboxylate
CID 55504842
1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 5322774
ethyl 1-[2-[2-(9-oxoacridin-10-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 16587229
ethyl 1-(1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)piperidine-4-carboxylate
CID 7619301

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate (CID 5322819) is ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1.
What is the InChIKey of ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is LACBZRGUKZILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-32-25(31)17-10-12-27(13-11-17)23(29)19-15-28(14-16(2)3)24(30)22-21(19)18-8-6-7-9-20(18)26(22)4/h6-9,15-17H,5,10-14H2,1-4H3.
What are the key properties of ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 5322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).