3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide

C18H24ClN3O3 — CID 97100622

IUPAC3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2ncc(C(N)=O)cc2Cl)C12CCCC2
InChIInChI=1S/C18H24ClN3O3/c1-3-25-14-9-13(18(14)6-4-5-7-18)22(2)17(24)15-12(19)8-11(10-21-15)16(20)23/h8,10,13-14H,3-7,9H2,1-2H3,(H2,20,23)/t13-,14+/m0/s1
InChIKeyCHSBZYMCZUNTMY-UONOGXRCSA-N
MW365.86 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide

3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide (PubChem CID 97100622) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide
PubChem CID97100622
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2ncc(C(N)=O)cc2Cl)C12CCCC2
InChIInChI=1S/C18H24ClN3O3/c1-3-25-14-9-13(18(14)6-4-5-7-18)22(2)17(24)15-12(19)8-11(10-21-15)16(20)23/h8,10,13-14H,3-7,9H2,1-2H3,(H2,20,23)/t13-,14+/m0/s1
InChIKeyCHSBZYMCZUNTMY-UONOGXRCSA-N
XLogP2.64
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The IUPAC name of 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide (CID 97100622) is 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The canonical SMILES for 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide is CCO[C@@H]1C[C@H](N(C)C(=O)c2ncc(C(N)=O)cc2Cl)C12CCCC2.
What is the InChIKey of 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The InChIKey is CHSBZYMCZUNTMY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-3-25-14-9-13(18(14)6-4-5-7-18)22(2)17(24)15-12(19)8-11(10-21-15)16(20)23/h8,10,13-14H,3-7,9H2,1-2H3,(H2,20,23)/t13-,14+/m0/s1.
What are the key properties of 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide?
3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide has a molecular weight of 365.86 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-N-methylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 97100622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).