1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid

C26H30N4O5 — CID 146440066

IUPAC1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C3CCOCC3)c1)CN(C(C)C)N1C=C(C(=O)O)CC(C=O)=C21
InChIInChI=1S/C26H30N4O5/c1-16(2)29-13-17-9-22(20-11-27-28(12-20)21-4-6-35-7-5-21)24(34-3)10-23(17)25-19(15-31)8-18(26(32)33)14-30(25)29/h9-12,14-16,21H,4-8,13H2,1-3H3,(H,32,33)
InChIKeySFODQPYRATUZDR-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.63
Rot. Bonds6

About 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid

1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 146440066) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID146440066
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C3CCOCC3)c1)CN(C(C)C)N1C=C(C(=O)O)CC(C=O)=C21
InChIInChI=1S/C26H30N4O5/c1-16(2)29-13-17-9-22(20-11-27-28(12-20)21-4-6-35-7-5-21)24(34-3)10-23(17)25-19(15-31)8-18(26(32)33)14-30(25)29/h9-12,14-16,21H,4-8,13H2,1-3H3,(H,32,33)
InChIKeySFODQPYRATUZDR-UHFFFAOYSA-N
XLogP3.63
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid (CID 146440066) is 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid is COc1cc2c(cc1-c1cnn(C3CCOCC3)c1)CN(C(C)C)N1C=C(C(=O)O)CC(C=O)=C21.
What is the InChIKey of 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is SFODQPYRATUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)29-13-17-9-22(20-11-27-28(12-20)21-4-6-35-7-5-21)24(34-3)10-23(17)25-19(15-31)8-18(26(32)33)14-30(25)29/h9-12,14-16,21H,4-8,13H2,1-3H3,(H,32,33).
What are the key properties of 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid?
1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-6-propan-2-yl-2,7-dihydropyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 146440066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).