formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

C22H25N3O7 — CID 155874451

IUPACformic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1-c1cccnc1)CCN(C(=O)C1CC1)CC2.O=CO.O=CO
InChIInChI=1S/C20H21N3O3.2CH2O2/c1-26-20(25)16-11-14-6-9-23(19(24)13-4-5-13)10-7-17(14)22-18(16)15-3-2-8-21-12-15;2*2-1-3/h2-3,8,11-13H,4-7,9-10H2,1H3;2*1H,(H,2,3)
InChIKeyGMJULDMWTCFJRX-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.67
Rot. Bonds3

About formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (PubChem CID 155874451) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
PubChem CID155874451
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Nameformic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1-c1cccnc1)CCN(C(=O)C1CC1)CC2.O=CO.O=CO
InChIInChI=1S/C20H21N3O3.2CH2O2/c1-26-20(25)16-11-14-6-9-23(19(24)13-4-5-13)10-7-17(14)22-18(16)15-3-2-8-21-12-15;2*2-1-3/h2-3,8,11-13H,4-7,9-10H2,1H3;2*1H,(H,2,3)
InChIKeyGMJULDMWTCFJRX-UHFFFAOYSA-N
XLogP1.67
TPSA146.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317589
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
cyclobutyl-[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56873975
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97413494
methyl 2-(5-methyl-3-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 110458889
formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
CID 154923669
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
CID 46317647
methyl 2-pyridin-3-ylquinazoline-8-carboxylate
CID 58154662
methyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 51153893

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The IUPAC name of formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (CID 155874451) is formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The canonical SMILES for formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is COC(=O)c1cc2c(nc1-c1cccnc1)CCN(C(=O)C1CC1)CC2.O=CO.O=CO.
What is the InChIKey of formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The InChIKey is GMJULDMWTCFJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.2CH2O2/c1-26-20(25)16-11-14-6-9-23(19(24)13-4-5-13)10-7-17(14)22-18(16)15-3-2-8-21-12-15;2*2-1-3/h2-3,8,11-13H,4-7,9-10H2,1H3;2*1H,(H,2,3).
What are the key properties of formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 7-(cyclopropanecarbonyl)-2-pyridin-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 155874451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).