ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C22H31N5O3 — CID 16613329

IUPACethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)c1C
InChIInChI=1S/C22H31N5O3/c1-4-30-22(29)18-14(2)19(23-15(18)3)21(28)26-11-8-9-16(13-26)20-25-24-17-10-6-5-7-12-27(17)20/h16,23H,4-13H2,1-3H3
InChIKeyXTBYFAFOIGRKJK-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 16613329) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID16613329
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nameethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)c1C
InChIInChI=1S/C22H31N5O3/c1-4-30-22(29)18-14(2)19(23-15(18)3)21(28)26-11-8-9-16(13-26)20-25-24-17-10-6-5-7-12-27(17)20/h16,23H,4-13H2,1-3H3
InChIKeyXTBYFAFOIGRKJK-UHFFFAOYSA-N
XLogP3.15
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 16613329) is ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XTBYFAFOIGRKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-30-22(29)18-14(2)19(23-15(18)3)21(28)26-11-8-9-16(13-26)20-25-24-17-10-6-5-7-12-27(17)20/h16,23H,4-13H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).