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

C23H38N6O3 — CID 26339587

IUPACethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(CCNC(=O)C4CCCCC4)n3CC2)CC1
InChIInChI=1S/C23H38N6O3/c1-2-32-23(31)28-13-9-19(10-14-28)27-15-11-21-26-25-20(29(21)17-16-27)8-12-24-22(30)18-6-4-3-5-7-18/h18-19H,2-17H2,1H3,(H,24,30)
InChIKeyOIKXTZIXXLQLRT-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate (PubChem CID 26339587) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
PubChem CID26339587
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC Nameethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(CCNC(=O)C4CCCCC4)n3CC2)CC1
InChIInChI=1S/C23H38N6O3/c1-2-32-23(31)28-13-9-19(10-14-28)27-15-11-21-26-25-20(29(21)17-16-27)8-12-24-22(30)18-6-4-3-5-7-18/h18-19H,2-17H2,1H3,(H,24,30)
InChIKeyOIKXTZIXXLQLRT-UHFFFAOYSA-N
XLogP2.00
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate (CID 26339587) is ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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-[2-(cyclohexanecarbonylamino)ethyl]-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-[2-(cyclohexanecarbonylamino)ethyl]-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(CCNC(=O)C4CCCCC4)n3CC2)CC1.
What is the InChIKey of ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
The InChIKey is OIKXTZIXXLQLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-2-32-23(31)28-13-9-19(10-14-28)27-15-11-21-26-25-20(29(21)17-16-27)8-12-24-22(30)18-6-4-3-5-7-18/h18-19H,2-17H2,1H3,(H,24,30).
What are the key properties of ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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 446.60 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(cyclohexanecarbonylamino)ethyl]-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 26339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).