ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate

C17H29N5O2 — CID 42239719

IUPACethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1
InChIInChI=1S/C17H29N5O2/c1-4-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-19-16(13(2)3)22(15)12-11-20/h13-14H,4-12H2,1-3H3
InChIKeySFDFWPHQYSWQJK-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.88
Rot. Bonds3

About ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate

ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate (PubChem CID 42239719) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
PubChem CID42239719
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1
InChIInChI=1S/C17H29N5O2/c1-4-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-19-16(13(2)3)22(15)12-11-20/h13-14H,4-12H2,1-3H3
InChIKeySFDFWPHQYSWQJK-UHFFFAOYSA-N
XLogP1.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
tert-butyl N-[(3S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 96452890
tert-butyl 3-cyclopropyl-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 132394711
ethyl 4-(3-{[(2-methylbutanoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate
CID 45181679
ethyl 4-{3-[1-(acetylamino)-3-methylbutyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-piperidinecarboxylate
CID 45239763
3-Propan-2-yl-7-(1-propylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56853064
ethyl 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70768128
2-methylpropyl 4-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
CID 75519915
Tert-butyl 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 69581385
Tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 129107497
ethyl 4-[3-[(1R)-1-acetamido-3-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
CID 26339055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate (CID 42239719) is ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCc3nnc(C(C)C)n3CC2)CC1.
What is the InChIKey of ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The InChIKey is SFDFWPHQYSWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-19-16(13(2)3)22(15)12-11-20/h13-14H,4-12H2,1-3H3.
What are the key properties of ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 42239719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).