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

C21H36N6O3 — CID 26339055

IUPACethyl 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
SMILESCCOC(=O)N1CCC(N2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)CC1
InChIInChI=1S/C21H36N6O3/c1-5-30-21(29)26-9-6-17(7-10-26)25-11-8-19-23-24-20(27(19)13-12-25)18(14-15(2)3)22-16(4)28/h15,17-18H,5-14H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyAHLLFZFOVQSTLM-GOSISDBHSA-N
MW420.56 g/mol
LogP1.98
Rot. Bonds6

About 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

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 (PubChem CID 26339055) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID26339055
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCC(N2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)CC1
InChIInChI=1S/C21H36N6O3/c1-5-30-21(29)26-9-6-17(7-10-26)25-11-8-19-23-24-20(27(19)13-12-25)18(14-15(2)3)22-16(4)28/h15,17-18H,5-14H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyAHLLFZFOVQSTLM-GOSISDBHSA-N
XLogP1.98
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[3-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45191793
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26275850
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45212380
ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
CID 162632236
N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45218418
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074649
N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
CID 26354738
4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
CID 98345937
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
2-(3-methyl-1,2-oxazol-5-yl)-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 56718040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCC(N2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)CC1.
What is the InChIKey of 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?
The InChIKey is AHLLFZFOVQSTLM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-5-30-21(29)26-9-6-17(7-10-26)25-11-8-19-23-24-20(27(19)13-12-25)18(14-15(2)3)22-16(4)28/h15,17-18H,5-14H2,1-4H3,(H,22,28)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 420.56 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26339055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).