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

C23H30N4O4 — CID 56520201

IUPACethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OCC)cc3C)CC2)nc1
InChIInChI=1S/C23H30N4O4/c1-4-30-19-8-9-20(17(3)15-19)25-23(29)27-12-6-11-26(13-14-27)21-10-7-18(16-24-21)22(28)31-5-2/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)
InChIKeyPSGRPTWFZCGNCV-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.71
Rot. Bonds6

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

ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56520201) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56520201
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nameethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OCC)cc3C)CC2)nc1
InChIInChI=1S/C23H30N4O4/c1-4-30-19-8-9-20(17(3)15-19)25-23(29)27-12-6-11-26(13-14-27)21-10-7-18(16-24-21)22(28)31-5-2/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)
InChIKeyPSGRPTWFZCGNCV-UHFFFAOYSA-N
XLogP3.71
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[[2-(2-methylpropoxy)phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56518793
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360400
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-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359464

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56520201) is ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3ccc(OCC)cc3C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is PSGRPTWFZCGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-30-19-8-9-20(17(3)15-19)25-23(29)27-12-6-11-26(13-14-27)21-10-7-18(16-24-21)22(28)31-5-2/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29).
What are the key properties of ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).