(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline

C27H31NO2 — CID 10092463

IUPAC(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCOc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H31NO2/c1-16-8-6-9-18(14-16)26-25-19(24-21(29-5)10-7-11-22(24)30-26)12-13-20-23(25)17(2)15-27(3,4)28-20/h7,10-15,18,26,28H,6,8-9H2,1-5H3/t18-,26+/m1/s1
InChIKeyZOUVODOOOFQPOC-DWXRJYCRSA-N
MW401.55 g/mol
LogP7.15
Rot. Bonds2

About (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline

(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline (PubChem CID 10092463) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline.

Molecular Properties

Compound Name(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline
PubChem CID10092463
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCOc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H31NO2/c1-16-8-6-9-18(14-16)26-25-19(24-21(29-5)10-7-11-22(24)30-26)12-13-20-23(25)17(2)15-27(3,4)28-20/h7,10-15,18,26,28H,6,8-9H2,1-5H3/t18-,26+/m1/s1
InChIKeyZOUVODOOOFQPOC-DWXRJYCRSA-N
XLogP7.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?
The IUPAC name of (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline (CID 10092463) is (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline.
What is the SMILES notation for (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?
The canonical SMILES for (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline is COc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3.
What is the InChIKey of (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?
The InChIKey is ZOUVODOOOFQPOC-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H31NO2/c1-16-8-6-9-18(14-16)26-25-19(24-21(29-5)10-7-11-22(24)30-26)12-13-20-23(25)17(2)15-27(3,4)28-20/h7,10-15,18,26,28H,6,8-9H2,1-5H3/t18-,26+/m1/s1.
What are the key properties of (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?
(5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline has a molecular weight of 401.55 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-methoxy-2,2,4-trimethyl-5-[(1R)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline is sourced from PubChem (CID 10092463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).