(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane

C17H27N3O3 — CID 164638795

IUPAC(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane
SMILESCCOc1cc(N2CC3(CC(OC)(OC)C3)[C@@H]2C(C)C)ncn1
InChIInChI=1S/C17H27N3O3/c1-6-23-14-7-13(18-11-19-14)20-10-16(15(20)12(2)3)8-17(9-16,21-4)22-5/h7,11-12,15H,6,8-10H2,1-5H3/t15-/m0/s1
InChIKeyLNESTCRLHABRCT-HNNXBMFYSA-N
MW321.42 g/mol
LogP2.49
Rot. Bonds6

About (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane

(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane (PubChem CID 164638795) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane
PubChem CID164638795
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane
SMILESCCOc1cc(N2CC3(CC(OC)(OC)C3)[C@@H]2C(C)C)ncn1
InChIInChI=1S/C17H27N3O3/c1-6-23-14-7-13(18-11-19-14)20-10-16(15(20)12(2)3)8-17(9-16,21-4)22-5/h7,11-12,15H,6,8-10H2,1-5H3/t15-/m0/s1
InChIKeyLNESTCRLHABRCT-HNNXBMFYSA-N
XLogP2.49
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane 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 (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane?
The IUPAC name of (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane (CID 164638795) is (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane.
What is the SMILES notation for (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane?
The canonical SMILES for (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane is CCOc1cc(N2CC3(CC(OC)(OC)C3)[C@@H]2C(C)C)ncn1.
What is the InChIKey of (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane?
The InChIKey is LNESTCRLHABRCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-6-23-14-7-13(18-11-19-14)20-10-16(15(20)12(2)3)8-17(9-16,21-4)22-5/h7,11-12,15H,6,8-10H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane?
(3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane has a molecular weight of 321.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(6-ethoxypyrimidin-4-yl)-6,6-dimethoxy-3-propan-2-yl-2-azaspiro[3.3]heptane is sourced from PubChem (CID 164638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).