(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane

C21H29NO — CID 90998605

IUPAC(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane
SMILESCC.CC.CN1Cc2ccccc2[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C17H17NO.2C2H6/c1-18-10-12-6-2-3-7-13(12)17-14-8-4-5-9-16(14)19-11-15(17)18;2*1-2/h2-9,15,17H,10-11H2,1H3;2*1-2H3/t15-,17+;;/m1../s1
InChIKeyMZNKTXSNJFNNOG-CKDKJTBNSA-N
MW311.47 g/mol
LogP5.08
Rot. Bonds

About (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane

(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane (PubChem CID 90998605) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane.

Molecular Properties

Compound Name(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane
PubChem CID90998605
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane
SMILESCC.CC.CN1Cc2ccccc2[C@H]2c3ccccc3OC[C@H]21
InChIInChI=1S/C17H17NO.2C2H6/c1-18-10-12-6-2-3-7-13(12)17-14-8-4-5-9-16(14)19-11-15(17)18;2*1-2/h2-9,15,17H,10-11H2,1H3;2*1-2H3/t15-,17+;;/m1../s1
InChIKeyMZNKTXSNJFNNOG-CKDKJTBNSA-N
XLogP5.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane?
The IUPAC name of (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane (CID 90998605) is (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane.
What is the SMILES notation for (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane?
The canonical SMILES for (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane is CC.CC.CN1Cc2ccccc2[C@H]2c3ccccc3OC[C@H]21.
What is the InChIKey of (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane?
The InChIKey is MZNKTXSNJFNNOG-CKDKJTBNSA-N. The full InChI is InChI=1S/C17H17NO.2C2H6/c1-18-10-12-6-2-3-7-13(12)17-14-8-4-5-9-16(14)19-11-15(17)18;2*1-2/h2-9,15,17H,10-11H2,1H3;2*1-2H3/t15-,17+;;/m1../s1.
What are the key properties of (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane?
(6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane has a molecular weight of 311.47 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bS)-7-methyl-6,6a,8,12b-tetrahydrochromeno[3,4-c]isoquinoline;ethane is sourced from PubChem (CID 90998605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).