(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

C14H19NO3 — CID 155519891

IUPAC(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESCOc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIInChI=1S/C14H19NO3/c1-14-8-18-12-7-9(16-2)6-11(17-3)13(12)10(14)4-5-15-14/h6-7,10,15H,4-5,8H2,1-3H3/t10-,14+/m0/s1
InChIKeyNYBQQHJGLBCUBL-IINYFYTJSA-N
MW249.31 g/mol
LogP1.93
Rot. Bonds2

About (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (PubChem CID 155519891) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
PubChem CID155519891
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESCOc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIInChI=1S/C14H19NO3/c1-14-8-18-12-7-9(16-2)6-11(17-3)13(12)10(14)4-5-15-14/h6-7,10,15H,4-5,8H2,1-3H3/t10-,14+/m0/s1
InChIKeyNYBQQHJGLBCUBL-IINYFYTJSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole with MolForge

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Related Compounds

1''-propylspiro[3,4-dihydro-2H-chromene-3,2''-(tetrahydro-1''H-pyrrole)]-5-ol
CID 10490728
5-methoxy-1''-propylspiro[3,4-dihydro-2H-chromene-3,2''-(tetrahydro-1''H-pyrrole)]
CID 10635163
5-methoxyspiro[3,4-dihydro-2H-chromene-3,2''-(tetrahydro-1''H-pyrrole)]
CID 15222791
2-benzyl-7-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 19694443
(3aS,9bS)-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-7-ol
CID 147636204
(3aS,9bS)-3a-methyl-7-phenylmethoxy-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 149396365
(3aS,9bS)-3,3a-dimethyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-7-ol
CID 153287535
(3aS,9bS)-3a-methyl-8-phenyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 153287539
(3aS,9bS)-3a-methyl-6-phenyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 153287542
(3aS,9bS)-3a,7,9-trimethyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 153287568
(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 155557042
1-(5-Methoxy-chroman-3-yl)-pyrrolidine
CID 10014217

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The IUPAC name of (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (CID 155519891) is (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.
What is the SMILES notation for (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The canonical SMILES for (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21.
What is the InChIKey of (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The InChIKey is NYBQQHJGLBCUBL-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14-8-18-12-7-9(16-2)6-11(17-3)13(12)10(14)4-5-15-14/h6-7,10,15H,4-5,8H2,1-3H3/t10-,14+/m0/s1.
What are the key properties of (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
(3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole has a molecular weight of 249.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-7,9-dimethoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is sourced from PubChem (CID 155519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).