tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate

C18H25N7O4 — CID 172601792

IUPACtert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(Nc2cc(-n3nccn3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C18H25N7O4/c1-18(2,3)29-17(26)23-13-6-4-5-12(9-13)22-14-10-16(24-20-7-8-21-24)19-11-15(14)25(27)28/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,22)(H,23,26)/t12?,13-/m0/s1
InChIKeyBVGVMYLEQWOITC-ABLWVSNPSA-N
MW403.44 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 172601792) has the molecular formula C18H25N7O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID172601792
Molecular FormulaC18H25N7O4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Nametert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(Nc2cc(-n3nccn3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C18H25N7O4/c1-18(2,3)29-17(26)23-13-6-4-5-12(9-13)22-14-10-16(24-20-7-8-21-24)19-11-15(14)25(27)28/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,22)(H,23,26)/t12?,13-/m0/s1
InChIKeyBVGVMYLEQWOITC-ABLWVSNPSA-N
XLogP2.82
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601842
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1R,3S)-3-(4-nitroindazol-1-yl)cyclohexyl]carbamate
CID 168826973
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate (CID 172601792) is tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(Nc2cc(-n3nccn3)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is BVGVMYLEQWOITC-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H25N7O4/c1-18(2,3)29-17(26)23-13-6-4-5-12(9-13)22-14-10-16(24-20-7-8-21-24)19-11-15(14)25(27)28/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,22)(H,23,26)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 403.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 172601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).