tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C25H28N4O3 — CID 118017985

IUPACtert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)CC2C1
InChIInChI=1S/C25H28N4O3/c1-24(2,3)32-23(31)28-12-11-25(13-18(25)15-28)17-7-9-19(10-8-17)29-14-16-5-4-6-20(22(26)30)21(16)27-29/h4-10,14,18H,11-13,15H2,1-3H3,(H2,26,30)
InChIKeyZFAWSEJFEMBXDB-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 118017985) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID118017985
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nametert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)CC2C1
InChIInChI=1S/C25H28N4O3/c1-24(2,3)32-23(31)28-12-11-25(13-18(25)15-28)17-7-9-19(10-8-17)29-14-16-5-4-6-20(22(26)30)21(16)27-29/h4-10,14,18H,11-13,15H2,1-3H3,(H2,26,30)
InChIKeyZFAWSEJFEMBXDB-UHFFFAOYSA-N
XLogP4.02
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
2-[4-[(3R)-3-cyclopropylpiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 146557119
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 101159302
2-[4-[(3S)-1-iodopiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 166999995
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[4-[1-(1-hydroxypropyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide
CID 118018100
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
CID 159354523
2-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
CID 67339996
2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide
CID 118017855
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 118017985) is tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccc(-n4cc5cccc(C(N)=O)c5n4)cc3)CC2C1.
What is the InChIKey of tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZFAWSEJFEMBXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-24(2,3)32-23(31)28-12-11-25(13-18(25)15-28)17-7-9-19(10-8-17)29-14-16-5-4-6-20(22(26)30)21(16)27-29/h4-10,14,18H,11-13,15H2,1-3H3,(H2,26,30).
What are the key properties of tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 118017985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).