4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C19H25N3O4 — CID 74577224

IUPAC4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCNC1C2OCC(O2)C(NCc2cnc3ccccc3c2)C1O
InChIInChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3
InChIKeyNPPFGUCYRPVTDH-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.41
Rot. Bonds7

About 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577224) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577224
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCNC1C2OCC(O2)C(NCc2cnc3ccccc3c2)C1O
InChIInChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3
InChIKeyNPPFGUCYRPVTDH-UHFFFAOYSA-N
XLogP0.41
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577224) is 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCNC1C2OCC(O2)C(NCc2cnc3ccccc3c2)C1O.
What is the InChIKey of 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NPPFGUCYRPVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3.
What are the key properties of 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 359.43 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).