methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate

C22H20ClN3O4 — CID 163378961

IUPACmethyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)ccn1
InChIInChI=1S/C22H20ClN3O4/c1-29-21(28)17-6-12(4-5-24-17)19(27)25-15-10-22(11-15)8-13(9-22)20-26-16-7-14(23)2-3-18(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,25,27)
InChIKeyOGXCAELEXFQOQE-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.12
Rot. Bonds4

About methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate

methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate (PubChem CID 163378961) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
PubChem CID163378961
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Namemethyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)ccn1
InChIInChI=1S/C22H20ClN3O4/c1-29-21(28)17-6-12(4-5-24-17)19(27)25-15-10-22(11-15)8-13(9-22)20-26-16-7-14(23)2-3-18(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,25,27)
InChIKeyOGXCAELEXFQOQE-UHFFFAOYSA-N
XLogP4.12
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
CID 170201700
4-N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]pyridine-2,4-dicarboxamide
CID 167088262
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167088173
N-[6-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.3]heptan-2-yl]-2-methylsulfonylpyridine-4-carboxamide
CID 163378925
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
CID 163378899
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(pyrrolidin-1-ylsulfonimidoyl)furan-2-carboxamide
CID 163379189
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
CID 163379207
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
CID 167088167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate (CID 163378961) is methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)ccn1.
What is the InChIKey of methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is OGXCAELEXFQOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-29-21(28)17-6-12(4-5-24-17)19(27)25-15-10-22(11-15)8-13(9-22)20-26-16-7-14(23)2-3-18(16)30-20/h2-7,13,15H,8-11H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate?
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 425.87 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 163378961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).