tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate

C21H36N4O3 — CID 25163043

IUPACtert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C21H36N4O3/c1-7-21(5,6)14-9-10-16-15(13-14)17(25-24-16)18(26)22-11-8-12-23-19(27)28-20(2,3)4/h14H,7-13H2,1-6H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyIMWWYBXJHRRFNF-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate (PubChem CID 25163043) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate
PubChem CID25163043
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C21H36N4O3/c1-7-21(5,6)14-9-10-16-15(13-14)17(25-24-16)18(26)22-11-8-12-23-19(27)28-20(2,3)4/h14H,7-13H2,1-6H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyIMWWYBXJHRRFNF-UHFFFAOYSA-N
XLogP3.60
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate (CID 25163043) is tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate is CCC(C)(C)C1CCc2[nH]nc(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1.
What is the InChIKey of tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate?
The InChIKey is IMWWYBXJHRRFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-7-21(5,6)14-9-10-16-15(13-14)17(25-24-16)18(26)22-11-8-12-23-19(27)28-20(2,3)4/h14H,7-13H2,1-6H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate has a molecular weight of 392.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 25163043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).