ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate

C20H23N3O3 — CID 36730820

IUPACethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C20H23N3O3/c1-2-26-20(25)17-9-10-18(21-15-17)22-11-6-12-23(14-13-22)19(24)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3
InChIKeyMDKGJWLCSMOHQR-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.61
Rot. Bonds4

About ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate

ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate (PubChem CID 36730820) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
PubChem CID36730820
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C20H23N3O3/c1-2-26-20(25)17-9-10-18(21-15-17)22-11-6-12-23(14-13-22)19(24)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3
InChIKeyMDKGJWLCSMOHQR-UHFFFAOYSA-N
XLogP2.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 166232461
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647
ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 47084231
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
ethyl 6-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55651011
ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56518793
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate (CID 36730820) is ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate?
The InChIKey is MDKGJWLCSMOHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-26-20(25)17-9-10-18(21-15-17)22-11-6-12-23(14-13-22)19(24)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3.
What are the key properties of ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate?
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 36730820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).