dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate

C17H27NO4 — CID 101137474

IUPACdipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
SMILESCC(C)OC(=O)C1=CN2CCCC[C@@]2(C(=O)OC(C)C)CC1
InChIInChI=1S/C17H27NO4/c1-12(2)21-15(19)14-7-9-17(16(20)22-13(3)4)8-5-6-10-18(17)11-14/h11-13H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyURNLQFOUKFVFCV-KRWDZBQOSA-N
MW309.41 g/mol
LogP2.79
Rot. Bonds4

About dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate

dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate (PubChem CID 101137474) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
PubChem CID101137474
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namedipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate
SMILESCC(C)OC(=O)C1=CN2CCCC[C@@]2(C(=O)OC(C)C)CC1
InChIInChI=1S/C17H27NO4/c1-12(2)21-15(19)14-7-9-17(16(20)22-13(3)4)8-5-6-10-18(17)11-14/h11-13H,5-10H2,1-4H3/t17-/m0/s1
InChIKeyURNLQFOUKFVFCV-KRWDZBQOSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate 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 dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate?
The IUPAC name of dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate (CID 101137474) is dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate?
The canonical SMILES for dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate is CC(C)OC(=O)C1=CN2CCCC[C@@]2(C(=O)OC(C)C)CC1.
What is the InChIKey of dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate?
The InChIKey is URNLQFOUKFVFCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27NO4/c1-12(2)21-15(19)14-7-9-17(16(20)22-13(3)4)8-5-6-10-18(17)11-14/h11-13H,5-10H2,1-4H3/t17-/m0/s1.
What are the key properties of dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate?
dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (9aS)-1,2,6,7,8,9-hexahydroquinolizine-3,9a-dicarboxylate is sourced from PubChem (CID 101137474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).