ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C21H26N4O4 — CID 51128296

IUPACethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OC)cc3)CC2)nc1
InChIInChI=1S/C21H26N4O4/c1-3-29-20(26)16-5-10-19(22-15-16)24-11-4-12-25(14-13-24)21(27)23-17-6-8-18(28-2)9-7-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27)
InChIKeyGHZMFARJJSNRRF-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.01
Rot. Bonds5

About ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 51128296) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID51128296
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OC)cc3)CC2)nc1
InChIInChI=1S/C21H26N4O4/c1-3-29-20(26)16-5-10-19(22-15-16)24-11-4-12-25(14-13-24)21(27)23-17-6-8-18(28-2)9-7-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27)
InChIKeyGHZMFARJJSNRRF-UHFFFAOYSA-N
XLogP3.01
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56520201
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56518793
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
ethyl 6-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55651011
ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 52910104
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33370979
ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286350

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 51128296) is ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OC)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is GHZMFARJJSNRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-29-20(26)16-5-10-19(22-15-16)24-11-4-12-25(14-13-24)21(27)23-17-6-8-18(28-2)9-7-17/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,27).
What are the key properties of ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 51128296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).