(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H25N3O2 — CID 155498191

IUPAC(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5ccccc5n4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H25N3O2/c1-14(2)18-13-26-21-9-10-23(19(21)11-20(25)24(18)21)12-16-8-7-15-5-3-4-6-17(15)22-16/h3-8,14,18-19H,9-13H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyQKFRDIQFXGQRGO-ZVDOUQERSA-N
MW351.45 g/mol
LogP2.79
Rot. Bonds3

About (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155498191) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155498191
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5ccccc5n4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H25N3O2/c1-14(2)18-13-26-21-9-10-23(19(21)11-20(25)24(18)21)12-16-8-7-15-5-3-4-6-17(15)22-16/h3-8,14,18-19H,9-13H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyQKFRDIQFXGQRGO-ZVDOUQERSA-N
XLogP2.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-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 (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155498191) is (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5ccccc5n4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is QKFRDIQFXGQRGO-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14(2)18-13-26-21-9-10-23(19(21)11-20(25)24(18)21)12-16-8-7-15-5-3-4-6-17(15)22-16/h3-8,14,18-19H,9-13H2,1-2H3/t18-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 351.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).