tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate

C18H26IN5O2 — CID 139414082

IUPACtert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
SMILESCn1ncc2c(N3CCCC(NC(=O)OC(C)(C)C)C3)c(N)cc(I)c21
InChIInChI=1S/C18H26IN5O2/c1-18(2,3)26-17(25)22-11-6-5-7-24(10-11)16-12-9-21-23(4)15(12)13(19)8-14(16)20/h8-9,11H,5-7,10,20H2,1-4H3,(H,22,25)
InChIKeyANJGXOROFIBQNL-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate (PubChem CID 139414082) has the molecular formula C18H26IN5O2 and a molecular weight of 471.34 g/mol. Its IUPAC name is tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
PubChem CID139414082
Molecular FormulaC18H26IN5O2
Molecular Weight471.34 g/mol
Exact Mass471.11
IUPAC Nametert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
SMILESCn1ncc2c(N3CCCC(NC(=O)OC(C)(C)C)C3)c(N)cc(I)c21
InChIInChI=1S/C18H26IN5O2/c1-18(2,3)26-17(25)22-11-6-5-7-24(10-11)16-12-9-21-23(4)15(12)13(19)8-14(16)20/h8-9,11H,5-7,10,20H2,1-4H3,(H,22,25)
InChIKeyANJGXOROFIBQNL-UHFFFAOYSA-N
XLogP3.25
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
CID 139414046
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 137310018
5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]indazole-7-carboxylic acid
CID 139413847
tert-butyl N-[1-[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123553675
[3-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
CID 123334315
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate (CID 139414082) is tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate is Cn1ncc2c(N3CCCC(NC(=O)OC(C)(C)C)C3)c(N)cc(I)c21.
What is the InChIKey of tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is ANJGXOROFIBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN5O2/c1-18(2,3)26-17(25)22-11-6-5-7-24(10-11)16-12-9-21-23(4)15(12)13(19)8-14(16)20/h8-9,11H,5-7,10,20H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate has a molecular weight of 471.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 139414082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).