(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole

C19H21NO — CID 153287541

IUPAC(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole
SMILESCN1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIInChI=1S/C19H21NO/c1-19-13-21-18-15(14-7-4-3-5-8-14)9-6-10-16(18)17(19)11-12-20(19)2/h3-10,17H,11-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyHTWKRBASUILJNN-PKOBYXMFSA-N
MW279.38 g/mol
LogP3.92
Rot. Bonds1

About (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole

(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole (PubChem CID 153287541) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole
PubChem CID153287541
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole
SMILESCN1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIInChI=1S/C19H21NO/c1-19-13-21-18-15(14-7-4-3-5-8-14)9-6-10-16(18)17(19)11-12-20(19)2/h3-10,17H,11-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyHTWKRBASUILJNN-PKOBYXMFSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole?
The IUPAC name of (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole (CID 153287541) is (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole.
What is the SMILES notation for (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole?
The canonical SMILES for (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole is CN1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C.
What is the InChIKey of (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole?
The InChIKey is HTWKRBASUILJNN-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21NO/c1-19-13-21-18-15(14-7-4-3-5-8-14)9-6-10-16(18)17(19)11-12-20(19)2/h3-10,17H,11-13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole?
(3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole has a molecular weight of 279.38 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-3,3a-dimethyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrole is sourced from PubChem (CID 153287541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).