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

C27H36N4O5 — CID 52910104

IUPACethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cccc(COC[C@@H]4CCCCO4)c3)CC2)nc1
InChIInChI=1S/C27H36N4O5/c1-2-35-26(32)22-10-11-25(28-18-22)30-12-6-13-31(15-14-30)27(33)29-23-8-5-7-21(17-23)19-34-20-24-9-3-4-16-36-24/h5,7-8,10-11,17-18,24H,2-4,6,9,12-16,19-20H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyQEKPRPNMYKNDDA-DEOSSOPVSA-N
MW496.61 g/mol
LogP4.09
Rot. Bonds8

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

ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 52910104) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID52910104
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nameethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cccc(COC[C@@H]4CCCCO4)c3)CC2)nc1
InChIInChI=1S/C27H36N4O5/c1-2-35-26(32)22-10-11-25(28-18-22)30-12-6-13-31(15-14-30)27(33)29-23-8-5-7-21(17-23)19-34-20-24-9-3-4-16-36-24/h5,7-8,10-11,17-18,24H,2-4,6,9,12-16,19-20H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyQEKPRPNMYKNDDA-DEOSSOPVSA-N
XLogP4.09
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]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
2,6-dimethyl-N-[3-(oxan-2-ylmethoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118883
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
N-methyl-N'-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxamide
CID 96562652
N-[3-(ethoxymethyl)phenyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 122131762
(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
(2R)-2-[(2S)-2-hydroxypropyl]-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]pyrrolidine-1-carboxamide
CID 124855855
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
1-[(2R)-2-(dimethylamino)propyl]-3-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]urea
CID 95760194
N-[3-(methoxymethyl)phenyl]-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 95311462

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 52910104) is ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cccc(COC[C@@H]4CCCCO4)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is QEKPRPNMYKNDDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-2-35-26(32)22-10-11-25(28-18-22)30-12-6-13-31(15-14-30)27(33)29-23-8-5-7-21(17-23)19-34-20-24-9-3-4-16-36-24/h5,7-8,10-11,17-18,24H,2-4,6,9,12-16,19-20H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 52910104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).