2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde

C27H28N4O4 — CID 166943044

IUPAC2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c4ccccc4n(C)c23)c(C=O)c1OC
InChIInChI=1S/C27H28N4O4/c1-29-11-13-31(14-12-29)27(33)21-15-19-17-7-5-6-8-22(17)30(2)25(19)24(28-21)18-9-10-23(34-3)26(35-4)20(18)16-32/h5-10,15-16H,11-14H2,1-4H3
InChIKeyFTFUIBRZOPLYIF-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.61
Rot. Bonds5

About 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde

2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde (PubChem CID 166943044) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde.

Molecular Properties

Compound Name2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde
PubChem CID166943044
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c4ccccc4n(C)c23)c(C=O)c1OC
InChIInChI=1S/C27H28N4O4/c1-29-11-13-31(14-12-29)27(33)21-15-19-17-7-5-6-8-22(17)30(2)25(19)24(28-21)18-9-10-23(34-3)26(35-4)20(18)16-32/h5-10,15-16H,11-14H2,1-4H3
InChIKeyFTFUIBRZOPLYIF-UHFFFAOYSA-N
XLogP3.61
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone
CID 118727430
ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
methyl 9-methyl-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 11267059
4-methoxy-5-methylpyrido[3,2-b]indole-2-carboxylic acid
CID 10563006
butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 141484492
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
ethyl 1-methoxy-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 13147294
1-methyl-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]quinoxalin-2-one
CID 46364985
(2,3-dimethoxyphenyl)-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477779
(3-methoxy-1-benzothiophen-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 53014197
4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336762
(6,8-difluoro-4-methoxyquinolin-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 71824746

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde?
The IUPAC name of 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde (CID 166943044) is 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde.
What is the SMILES notation for 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde?
The canonical SMILES for 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde is COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c4ccccc4n(C)c23)c(C=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde?
The InChIKey is FTFUIBRZOPLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-29-11-13-31(14-12-29)27(33)21-15-19-17-7-5-6-8-22(17)30(2)25(19)24(28-21)18-9-10-23(34-3)26(35-4)20(18)16-32/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde?
2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde has a molecular weight of 472.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde is sourced from PubChem (CID 166943044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).