tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate

C18H31N7O3 — CID 97246848

IUPACtert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)NCc2nnc3n2CCC3)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N7O3/c1-18(2,3)28-17(27)20-10-13-12-23(4)8-9-24(13)16(26)19-11-15-22-21-14-6-5-7-25(14)15/h13H,5-12H2,1-4H3,(H,19,26)(H,20,27)/t13-/m0/s1
InChIKeyCFDLEBRBESQIQT-ZDUSSCGKSA-N
MW393.49 g/mol
LogP0.57
Rot. Bonds4

About tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate (PubChem CID 97246848) has the molecular formula C18H31N7O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate
PubChem CID97246848
Molecular FormulaC18H31N7O3
Molecular Weight393.49 g/mol
Exact Mass393.25
IUPAC Nametert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)NCc2nnc3n2CCC3)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N7O3/c1-18(2,3)28-17(27)20-10-13-12-23(4)8-9-24(13)16(26)19-11-15-22-21-14-6-5-7-25(14)15/h13H,5-12H2,1-4H3,(H,19,26)(H,20,27)/t13-/m0/s1
InChIKeyCFDLEBRBESQIQT-ZDUSSCGKSA-N
XLogP0.57
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate
CID 63789748
Tert-butyl 2-[1-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 86784345
Tert-butyl 2-[1-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 86784788
Tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 140912443
Tert-butyl pyrrolidine-1-carboxylate;5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 145316466
tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate
CID 168894064
tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate
CID 177053622
tert-butyl N-ethyl-N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate
CID 177053650
1-[4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]piperidin-1-yl]ethanone
CID 43791492
4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]piperidine-1-carboxamide
CID 43791515
tert-butyl 4-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 51114965
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 53500264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate (CID 97246848) is tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate is CN1CCN(C(=O)NCc2nnc3n2CCC3)[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate?
The InChIKey is CFDLEBRBESQIQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N7O3/c1-18(2,3)28-17(27)20-10-13-12-23(4)8-9-24(13)16(26)19-11-15-22-21-14-6-5-7-25(14)15/h13H,5-12H2,1-4H3,(H,19,26)(H,20,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 97246848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).