methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate

C19H21N3O3 — CID 96999470

IUPACmethyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCCCC[C@H]2c2ccncc2)n1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)16-7-5-6-15(21-16)18(23)22-13-4-2-3-8-17(22)14-9-11-20-12-10-14/h5-7,9-12,17H,2-4,8,13H2,1H3/t17-/m0/s1
InChIKeyZOYQTSAIIQQSCT-KRWDZBQOSA-N
MW339.40 g/mol
LogP3.02
Rot. Bonds3

About methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate

methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate (PubChem CID 96999470) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
PubChem CID96999470
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCCCC[C@H]2c2ccncc2)n1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)16-7-5-6-15(21-16)18(23)22-13-4-2-3-8-17(22)14-9-11-20-12-10-14/h5-7,9-12,17H,2-4,8,13H2,1H3/t17-/m0/s1
InChIKeyZOYQTSAIIQQSCT-KRWDZBQOSA-N
XLogP3.02
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
CID 94808535
[6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 43070750
(7-methylimidazo[1,2-a]pyridin-2-yl)-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249778
pyrazin-2-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631463
1H-indazol-7-yl-(2-pyridin-4-ylazepan-1-yl)methanone
CID 87045422
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
(6-fluoro-2-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 115497092
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
(2R)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661720
(2R)-N-naphthalen-1-yl-2-pyridin-4-ylpiperidine-1-carboxamide
CID 929734
[6-(2-chlorophenyl)-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
CID 58211141

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate (CID 96999470) is methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCCCC[C@H]2c2ccncc2)n1.
What is the InChIKey of methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is ZOYQTSAIIQQSCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-19(24)16-7-5-6-15(21-16)18(23)22-13-4-2-3-8-17(22)14-9-11-20-12-10-14/h5-7,9-12,17H,2-4,8,13H2,1H3/t17-/m0/s1.
What are the key properties of methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate?
methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 96999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).