tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H30N6O4 — CID 153407037

IUPACtert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCNC(=O)c1cc(C(=O)NC2C3CN(C(=O)OC(C)(C)C)CC32)n(Cc2cccc3[nH]ccc23)n1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(34)30-12-16-17(13-30)21(16)28-23(33)20-10-19(22(32)26-4)29-31(20)11-14-6-5-7-18-15(14)8-9-27-18/h5-10,16-17,21,27H,11-13H2,1-4H3,(H,26,32)(H,28,33)
InChIKeyBDUZULUYNPYHFL-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 153407037) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID153407037
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCNC(=O)c1cc(C(=O)NC2C3CN(C(=O)OC(C)(C)C)CC32)n(Cc2cccc3[nH]ccc23)n1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(34)30-12-16-17(13-30)21(16)28-23(33)20-10-19(22(32)26-4)29-31(20)11-14-6-5-7-18-15(14)8-9-27-18/h5-10,16-17,21,27H,11-13H2,1-4H3,(H,26,32)(H,28,33)
InChIKeyBDUZULUYNPYHFL-UHFFFAOYSA-N
XLogP2.37
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 153407037) is tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CNC(=O)c1cc(C(=O)NC2C3CN(C(=O)OC(C)(C)C)CC32)n(Cc2cccc3[nH]ccc23)n1.
What is the InChIKey of tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BDUZULUYNPYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-25(2,3)35-24(34)30-12-16-17(13-30)21(16)28-23(33)20-10-19(22(32)26-4)29-31(20)11-14-6-5-7-18-15(14)8-9-27-18/h5-10,16-17,21,27H,11-13H2,1-4H3,(H,26,32)(H,28,33).
What are the key properties of tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-(1H-indol-4-ylmethyl)-3-(methylcarbamoyl)pyrazole-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 153407037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).