1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one

C19H34N2O2 — CID 97238448

IUPAC1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C19H34N2O2/c1-3-8-19(23,9-4-2)11-18(22)21-13-15-12-20-10-6-5-7-17(20)16(15)14-21/h15-17,23H,3-14H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyIUVYFKTUCODQHZ-GVDBMIGSSA-N
MW322.49 g/mol
LogP2.65
Rot. Bonds6

About 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one

1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one (PubChem CID 97238448) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one.

Molecular Properties

Compound Name1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one
PubChem CID97238448
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C19H34N2O2/c1-3-8-19(23,9-4-2)11-18(22)21-13-15-12-20-10-6-5-7-17(20)16(15)14-21/h15-17,23H,3-14H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyIUVYFKTUCODQHZ-GVDBMIGSSA-N
XLogP2.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one?
The IUPAC name of 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one (CID 97238448) is 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one.
What is the SMILES notation for 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one?
The canonical SMILES for 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one is CCCC(O)(CCC)CC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1.
What is the InChIKey of 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one?
The InChIKey is IUVYFKTUCODQHZ-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-3-8-19(23,9-4-2)11-18(22)21-13-15-12-20-10-6-5-7-17(20)16(15)14-21/h15-17,23H,3-14H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one?
1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one has a molecular weight of 322.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-3-hydroxy-3-propylhexan-1-one is sourced from PubChem (CID 97238448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).