tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H29ClN4O5 — CID 170050101

IUPACtert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(NC(=O)c3cc(NC(=O)Cc4cc(Cl)ccc4O)ccn3)C2(C)C1
InChIInChI=1S/C25H29ClN4O5/c1-24(2,3)35-23(34)30-12-17-21(25(17,4)13-30)29-22(33)18-11-16(7-8-27-18)28-20(32)10-14-9-15(26)5-6-19(14)31/h5-9,11,17,21,31H,10,12-13H2,1-4H3,(H,29,33)(H,27,28,32)
InChIKeyFOZNYDMKFBIKSS-UHFFFAOYSA-N
MW500.98 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 170050101) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID170050101
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Nametert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(NC(=O)c3cc(NC(=O)Cc4cc(Cl)ccc4O)ccn3)C2(C)C1
InChIInChI=1S/C25H29ClN4O5/c1-24(2,3)35-23(34)30-12-17-21(25(17,4)13-30)29-22(33)18-11-16(7-8-27-18)28-20(32)10-14-9-15(26)5-6-19(14)31/h5-9,11,17,21,31H,10,12-13H2,1-4H3,(H,29,33)(H,27,28,32)
InChIKeyFOZNYDMKFBIKSS-UHFFFAOYSA-N
XLogP3.61
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 170050101) is tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(NC(=O)c3cc(NC(=O)Cc4cc(Cl)ccc4O)ccn3)C2(C)C1.
What is the InChIKey of tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FOZNYDMKFBIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-24(2,3)35-23(34)30-12-17-21(25(17,4)13-30)29-22(33)18-11-16(7-8-27-18)28-20(32)10-14-9-15(26)5-6-19(14)31/h5-9,11,17,21,31H,10,12-13H2,1-4H3,(H,29,33)(H,27,28,32).
What are the key properties of tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carbonyl]amino]-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 170050101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).