10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

C23H23N3O4 — CID 135313384

IUPAC10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C=O)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23N3O4/c1-13(2)23(3)8-14-5-17(16-9-24-25(4)10-16)15(12-27)6-18(14)20-7-21(28)19(22(29)30)11-26(20)23/h5-7,9-13H,8H2,1-4H3,(H,29,30)
InChIKeySWWZWMVCMBNMAG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.35
Rot. Bonds4

About 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (PubChem CID 135313384) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
PubChem CID135313384
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C=O)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23N3O4/c1-13(2)23(3)8-14-5-17(16-9-24-25(4)10-16)15(12-27)6-18(14)20-7-21(28)19(22(29)30)11-26(20)23/h5-7,9-13H,8H2,1-4H3,(H,29,30)
InChIKeySWWZWMVCMBNMAG-UHFFFAOYSA-N
XLogP3.35
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (CID 135313384) is 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is CC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C=O)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The InChIKey is SWWZWMVCMBNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-13(2)23(3)8-14-5-17(16-9-24-25(4)10-16)15(12-27)6-18(14)20-7-21(28)19(22(29)30)11-26(20)23/h5-7,9-13H,8H2,1-4H3,(H,29,30).
What are the key properties of 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).