tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

C19H33N7O2 — CID 111729157

IUPACtert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H33N7O2/c1-19(2,3)28-18(27)22-14-9-11-25(13-14)17(20-4)21-12-16-24-23-15-8-6-5-7-10-26(15)16/h14H,5-13H2,1-4H3,(H,20,21)(H,22,27)
InChIKeyGHTKLWQGQUUFAE-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729157) has the molecular formula C19H33N7O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729157
Molecular FormulaC19H33N7O2
Molecular Weight391.52 g/mol
Exact Mass391.27
IUPAC Nametert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H33N7O2/c1-19(2,3)28-18(27)22-14-9-11-25(13-14)17(20-4)21-12-16-24-23-15-8-6-5-7-10-26(15)16/h14H,5-13H2,1-4H3,(H,20,21)(H,22,27)
InChIKeyGHTKLWQGQUUFAE-UHFFFAOYSA-N
XLogP1.68
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730069
tert-butyl N-[1-[N-ethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730469
tert-butyl N-[1-[N-ethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730719
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143013
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
tert-butyl N-[1-[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729316
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412116
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
tert-butyl N-[1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729807
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994140
tert-butyl N-[1-[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729157) is tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1nnc2n1CCCCC2)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is GHTKLWQGQUUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O2/c1-19(2,3)28-18(27)22-14-9-11-25(13-14)17(20-4)21-12-16-24-23-15-8-6-5-7-10-26(15)16/h14H,5-13H2,1-4H3,(H,20,21)(H,22,27).
What are the key properties of tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 391.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).