tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate

C24H28N4O3 — CID 163488328

IUPACtert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-5-7-17(14-27)16-9-11-19(12-10-16)28-15-18-6-4-8-20(22(25)29)21(18)26-28/h4,6,8-12,15,17H,5,7,13-14H2,1-3H3,(H2,25,29)/t17-/m0/s1
InChIKeyCKLLYICRBHJGHU-KRWDZBQOSA-N
MW420.51 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 163488328) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID163488328
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-5-7-17(14-27)16-9-11-19(12-10-16)28-15-18-6-4-8-20(22(25)29)21(18)26-28/h4,6,8-12,15,17H,5,7,13-14H2,1-3H3,(H2,25,29)/t17-/m0/s1
InChIKeyCKLLYICRBHJGHU-KRWDZBQOSA-N
XLogP4.24
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 118017985
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 123137800
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
CID 159354523
CID 161313460
CID 161313460
2-[4-(2,2-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588339
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 171776278
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 175563817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate (CID 163488328) is tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is CKLLYICRBHJGHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)27-13-5-7-17(14-27)16-9-11-19(12-10-16)28-15-18-6-4-8-20(22(25)29)21(18)26-28/h4,6,8-12,15,17H,5,7,13-14H2,1-3H3,(H2,25,29)/t17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 163488328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).