tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate

C25H31N3O4S — CID 175377596

IUPACtert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2cc(-c3ccc(N)cc3S(=O)(=O)C3CC3)ccn2)CC1
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-19-7-4-16(5-8-19)22-14-17(12-13-27-22)21-11-6-18(26)15-23(21)33(30,31)20-9-10-20/h4,6,11-15,19-20H,5,7-10,26H2,1-3H3,(H,28,29)
InChIKeyILINQYFGYVZLRK-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate (PubChem CID 175377596) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
PubChem CID175377596
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nametert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2cc(-c3ccc(N)cc3S(=O)(=O)C3CC3)ccn2)CC1
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-19-7-4-16(5-8-19)22-14-17(12-13-27-22)21-11-6-18(26)15-23(21)33(30,31)20-9-10-20/h4,6,11-15,19-20H,5,7-10,26H2,1-3H3,(H,28,29)
InChIKeyILINQYFGYVZLRK-UHFFFAOYSA-N
XLogP4.73
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)cyclohex-3-en-1-yl]carbamate
CID 167436725
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CID 69207799
tert-butyl N-[(1R)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate
CID 99645986
tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
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tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
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tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate
CID 164769307
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-[4-(3-trimethylstannylthieno[2,3-b]pyrazin-6-yl)cyclohex-3-en-1-yl]carbamate
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tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate (CID 175377596) is tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1CC=C(c2cc(-c3ccc(N)cc3S(=O)(=O)C3CC3)ccn2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is ILINQYFGYVZLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,3)32-24(29)28-19-7-4-16(5-8-19)22-14-17(12-13-27-22)21-11-6-18(26)15-23(21)33(30,31)20-9-10-20/h4,6,11-15,19-20H,5,7-10,26H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 469.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4-amino-2-cyclopropylsulfonylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 175377596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).