methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate

C20H22N2O3 — CID 95174970

IUPACmethyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)n1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-11-5-10-17(21-18)19(23)22-13-6-9-16(12-14-22)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1
InChIKeyCHSWBYWHNYMZGX-MRXNPFEDSA-N
MW338.41 g/mol
LogP3.28
Rot. Bonds3

About methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate

methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate (PubChem CID 95174970) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
PubChem CID95174970
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)n1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-11-5-10-17(21-18)19(23)22-13-6-9-16(12-14-22)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1
InChIKeyCHSWBYWHNYMZGX-MRXNPFEDSA-N
XLogP3.28
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95174920
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068
methyl 6-(morpholine-4-carbonyl)pyridine-2-carboxylate
CID 47244996
methyl 6-[(3S)-3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylate
CID 94367293
[6-(2-chlorophenyl)-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58211293
methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
CID 165421598
[6-(3-methylpiperidine-1-carbonyl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109095169
(5-amino-2-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 81310359
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28954101
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
[6-(3-methoxyphenyl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 56864623

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate (CID 95174970) is methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)n1.
What is the InChIKey of methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is CHSWBYWHNYMZGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)18-11-5-10-17(21-18)19(23)22-13-6-9-16(12-14-22)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m1/s1.
What are the key properties of methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate?
methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 95174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).