ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C24H32N4O4 — CID 56518793

IUPACethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccccc3OCC(C)C)CC2)nc1
InChIInChI=1S/C24H32N4O4/c1-4-31-23(29)19-10-11-22(25-16-19)27-12-7-13-28(15-14-27)24(30)26-20-8-5-6-9-21(20)32-17-18(2)3/h5-6,8-11,16,18H,4,7,12-15,17H2,1-3H3,(H,26,30)
InChIKeyGAZNEZYYOPDEGD-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.04
Rot. Bonds7

About ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56518793) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56518793
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccccc3OCC(C)C)CC2)nc1
InChIInChI=1S/C24H32N4O4/c1-4-31-23(29)19-10-11-22(25-16-19)27-12-7-13-28(15-14-27)24(30)26-20-8-5-6-9-21(20)32-17-18(2)3/h5-6,8-11,16,18H,4,7,12-15,17H2,1-3H3,(H,26,30)
InChIKeyGAZNEZYYOPDEGD-UHFFFAOYSA-N
XLogP4.04
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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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 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 122334873
ethyl 6-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55911339
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 166232461
ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940492
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56518793) is ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccccc3OCC(C)C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is GAZNEZYYOPDEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-4-31-23(29)19-10-11-22(25-16-19)27-12-7-13-28(15-14-27)24(30)26-20-8-5-6-9-21(20)32-17-18(2)3/h5-6,8-11,16,18H,4,7,12-15,17H2,1-3H3,(H,26,30).
What are the key properties of ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56518793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).