(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol

C19H25N3O2 — CID 97100878

IUPAC(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@@H]1C[C@H](O)C12CCN(c1ncnc3ccc(C)cc13)CC2
InChIInChI=1S/C19H25N3O2/c1-3-24-17-11-16(23)19(17)6-8-22(9-7-19)18-14-10-13(2)4-5-15(14)20-12-21-18/h4-5,10,12,16-17,23H,3,6-9,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyAYVWEHNSWCHQPM-DLBZAZTESA-N
MW327.43 g/mol
LogP2.69
Rot. Bonds3

About (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 97100878) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol
PubChem CID97100878
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@@H]1C[C@H](O)C12CCN(c1ncnc3ccc(C)cc13)CC2
InChIInChI=1S/C19H25N3O2/c1-3-24-17-11-16(23)19(17)6-8-22(9-7-19)18-14-10-13(2)4-5-15(14)20-12-21-18/h4-5,10,12,16-17,23H,3,6-9,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyAYVWEHNSWCHQPM-DLBZAZTESA-N
XLogP2.69
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol (CID 97100878) is (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol is CCO[C@@H]1C[C@H](O)C12CCN(c1ncnc3ccc(C)cc13)CC2.
What is the InChIKey of (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is AYVWEHNSWCHQPM-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-24-17-11-16(23)19(17)6-8-22(9-7-19)18-14-10-13(2)4-5-15(14)20-12-21-18/h4-5,10,12,16-17,23H,3,6-9,11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 327.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-ethoxy-7-(6-methylquinazolin-4-yl)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 97100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).