ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C21H25N7O2 — CID 133359463

IUPACethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3nnnn3-c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C21H25N7O2/c1-3-30-20(29)17-7-10-19(22-15-17)26-11-4-12-27(14-13-26)21-23-24-25-28(21)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyNWFOIMLCLQJLAP-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.26
Rot. Bonds5

About ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133359463) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID133359463
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nameethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3nnnn3-c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C21H25N7O2/c1-3-30-20(29)17-7-10-19(22-15-17)26-11-4-12-27(14-13-26)21-23-24-25-28(21)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyNWFOIMLCLQJLAP-UHFFFAOYSA-N
XLogP2.26
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359464
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-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
CID 26451946
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133359463) is ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(c3nnnn3-c3ccc(C)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is NWFOIMLCLQJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-3-30-20(29)17-7-10-19(22-15-17)26-11-4-12-27(14-13-26)21-23-24-25-28(21)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133359463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).