formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

C23H26N4O4 — CID 155941024

IUPACformic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCOc1cnc(C)cc1C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.O=CO
InChIInChI=1S/C22H24N4O2.CH2O2/c1-15-13-18(20(28-3)14-23-15)22(27)26-11-9-17-19(10-12-26)24-25(2)21(17)16-7-5-4-6-8-16;2-1-3/h4-8,13-14H,9-12H2,1-3H3;1H,(H,2,3)
InChIKeyQVJVTSLUHHJIOL-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.74
Rot. Bonds3

About formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (PubChem CID 155941024) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.

Molecular Properties

Compound Nameformic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
PubChem CID155941024
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameformic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCOc1cnc(C)cc1C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.O=CO
InChIInChI=1S/C22H24N4O2.CH2O2/c1-15-13-18(20(28-3)14-23-15)22(27)26-11-9-17-19(10-12-26)24-25(2)21(17)16-7-5-4-6-8-16;2-1-3/h4-8,13-14H,9-12H2,1-3H3;1H,(H,2,3)
InChIKeyQVJVTSLUHHJIOL-UHFFFAOYSA-N
XLogP2.74
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.74
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 formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The IUPAC name of formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (CID 155941024) is formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.
What is the SMILES notation for formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The canonical SMILES for formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is COc1cnc(C)cc1C(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.O=CO.
What is the InChIKey of formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The InChIKey is QVJVTSLUHHJIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.CH2O2/c1-15-13-18(20(28-3)14-23-15)22(27)26-11-9-17-19(10-12-26)24-25(2)21(17)16-7-5-4-6-8-16;2-1-3/h4-8,13-14H,9-12H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(5-methoxy-2-methyl-4-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is sourced from PubChem (CID 155941024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).