ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C25H26N4O4 — CID 166232461

IUPACethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccncc3Oc3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O4/c1-2-32-25(31)19-9-10-23(27-17-19)28-13-6-14-29(16-15-28)24(30)21-11-12-26-18-22(21)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyQLNHLVCEOHPMRS-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.80
Rot. Bonds6

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

ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 166232461) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID166232461
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccncc3Oc3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O4/c1-2-32-25(31)19-9-10-23(27-17-19)28-13-6-14-29(16-15-28)24(30)21-11-12-26-18-22(21)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyQLNHLVCEOHPMRS-UHFFFAOYSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55911339
ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 47084231
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55912878
ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56518793

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 166232461) is ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccncc3Oc3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is QLNHLVCEOHPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-32-25(31)19-9-10-23(27-17-19)28-13-6-14-29(16-15-28)24(30)21-11-12-26-18-22(21)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3.
What are the key properties of ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 166232461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).