tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate

C18H24IN5O4 — CID 139414046

IUPACtert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
SMILESCn1ncc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc(I)c21
InChIInChI=1S/C18H24IN5O4/c1-18(2,3)28-17(25)21-11-6-5-7-23(10-11)16-12-9-20-22(4)15(12)13(19)8-14(16)24(26)27/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)/t11-/m1/s1
InChIKeyHYUFZYJYPFGLPB-LLVKDONJSA-N
MW501.33 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate (PubChem CID 139414046) has the molecular formula C18H24IN5O4 and a molecular weight of 501.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
PubChem CID139414046
Molecular FormulaC18H24IN5O4
Molecular Weight501.33 g/mol
Exact Mass501.09
IUPAC Nametert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate
SMILESCn1ncc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc(I)c21
InChIInChI=1S/C18H24IN5O4/c1-18(2,3)28-17(25)21-11-6-5-7-23(10-11)16-12-9-20-22(4)15(12)13(19)8-14(16)24(26)27/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)/t11-/m1/s1
InChIKeyHYUFZYJYPFGLPB-LLVKDONJSA-N
XLogP3.58
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
CID 139414082
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
CID 174068181
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
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-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
CID 168988671
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate (CID 139414046) is tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate is Cn1ncc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc(I)c21.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is HYUFZYJYPFGLPB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24IN5O4/c1-18(2,3)28-17(25)21-11-6-5-7-23(10-11)16-12-9-20-22(4)15(12)13(19)8-14(16)24(26)27/h8-9,11H,5-7,10H2,1-4H3,(H,21,25)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate has a molecular weight of 501.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-iodo-1-methyl-5-nitroindazol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 139414046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).