ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

C23H33N3O5 — CID 71087840

IUPACethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CCC23COC3)c(OCC2CC2)n1
InChIInChI=1S/C23H33N3O5/c1-4-23(5-2,21(28)30-6-3)25-19(27)17-9-10-18(20(24-17)31-13-16-7-8-16)26-12-11-22(26)14-29-15-22/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,27)
InChIKeyNBBKJUPDXMTBPT-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.70
Rot. Bonds10

About ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (PubChem CID 71087840) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
PubChem CID71087840
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nameethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CCC23COC3)c(OCC2CC2)n1
InChIInChI=1S/C23H33N3O5/c1-4-23(5-2,21(28)30-6-3)25-19(27)17-9-10-18(20(24-17)31-13-16-7-8-16)26-12-11-22(26)14-29-15-22/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,27)
InChIKeyNBBKJUPDXMTBPT-UHFFFAOYSA-N
XLogP2.70
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?
The IUPAC name of ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (CID 71087840) is ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?
The canonical SMILES for ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CCC23COC3)c(OCC2CC2)n1.
What is the InChIKey of ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?
The InChIKey is NBBKJUPDXMTBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-4-23(5-2,21(28)30-6-3)25-19(27)17-9-10-18(20(24-17)31-13-16-7-8-16)26-12-11-22(26)14-29-15-22/h9-10,16H,4-8,11-15H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?
ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate has a molecular weight of 431.53 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(cyclopropylmethoxy)-5-(6-oxa-1-azaspiro[3.3]heptan-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 71087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).