3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

C23H29N5O3 — CID 146504583

IUPAC3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
SMILESCOc1ccc(C2NNNN2)cc1-c1ccc([C@H]2C[C@@]23CCN(C(=O)CCO)C3)cc1
InChIInChI=1S/C23H29N5O3/c1-31-20-7-6-17(22-24-26-27-25-22)12-18(20)15-2-4-16(5-3-15)19-13-23(19)9-10-28(14-23)21(30)8-11-29/h2-7,12,19,22,24-27,29H,8-11,13-14H2,1H3/t19-,23-/m1/s1
InChIKeyJYWLYJLSQQTOSJ-AUSIDOKSSA-N
MW423.52 g/mol
LogP1.57
Rot. Bonds6

About 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one

3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (PubChem CID 146504583) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
PubChem CID146504583
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
SMILESCOc1ccc(C2NNNN2)cc1-c1ccc([C@H]2C[C@@]23CCN(C(=O)CCO)C3)cc1
InChIInChI=1S/C23H29N5O3/c1-31-20-7-6-17(22-24-26-27-25-22)12-18(20)15-2-4-16(5-3-15)19-13-23(19)9-10-28(14-23)21(30)8-11-29/h2-7,12,19,22,24-27,29H,8-11,13-14H2,1H3/t19-,23-/m1/s1
InChIKeyJYWLYJLSQQTOSJ-AUSIDOKSSA-N
XLogP1.57
TPSA97.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one (CID 146504583) is 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is COc1ccc(C2NNNN2)cc1-c1ccc([C@H]2C[C@@]23CCN(C(=O)CCO)C3)cc1.
What is the InChIKey of 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
The InChIKey is JYWLYJLSQQTOSJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-20-7-6-17(22-24-26-27-25-22)12-18(20)15-2-4-16(5-3-15)19-13-23(19)9-10-28(14-23)21(30)8-11-29/h2-7,12,19,22,24-27,29H,8-11,13-14H2,1H3/t19-,23-/m1/s1.
What are the key properties of 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one?
3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one has a molecular weight of 423.52 g/mol, XLogP of 1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one is sourced from PubChem (CID 146504583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).