4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one

C28H30N4O5 — CID 22427864

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
SMILESCOCCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C28H30N4O5/c1-29-22-6-4-3-5-20(22)25-21(17-32(13-14-35-2)28(34)26(25)29)27(33)31-11-9-30(10-12-31)16-19-7-8-23-24(15-19)37-18-36-23/h3-8,15,17H,9-14,16,18H2,1-2H3
InChIKeyQVYKFEHPQVYKMQ-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.83
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 22427864) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
PubChem CID22427864
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
SMILESCOCCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C28H30N4O5/c1-29-22-6-4-3-5-20(22)25-21(17-32(13-14-35-2)28(34)26(25)29)27(33)31-11-9-30(10-12-31)16-19-7-8-23-24(15-19)37-18-36-23/h3-8,15,17H,9-14,16,18H2,1-2H3
InChIKeyQVYKFEHPQVYKMQ-UHFFFAOYSA-N
XLogP2.83
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one with MolForge

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylquinolin-2-one
CID 55789518
ethyl 4-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperazine-1-carboxylate
CID 3243588
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
CID 10694348
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one (CID 22427864) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one is COCCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is QVYKFEHPQVYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-29-22-6-4-3-5-20(22)25-21(17-32(13-14-35-2)28(34)26(25)29)27(33)31-11-9-30(10-12-31)16-19-7-8-23-24(15-19)37-18-36-23/h3-8,15,17H,9-14,16,18H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 502.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 22427864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).