(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline

C27H29NO3 — CID 69119769

IUPAC(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
SMILESCOc1ccc2c(c1)C(C)(C)[C@@H]1COc3cccc(OC)c3[C@H]1N2Cc1ccccc1
InChIInChI=1S/C27H29NO3/c1-27(2)20-15-19(29-3)13-14-22(20)28(16-18-9-6-5-7-10-18)26-21(27)17-31-24-12-8-11-23(30-4)25(24)26/h5-15,21,26H,16-17H2,1-4H3/t21-,26+/m1/s1
InChIKeyGNGJIPQCZHQTKQ-RLWLMLJZSA-N
MW415.53 g/mol
LogP5.75
Rot. Bonds4

About (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline

(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline (PubChem CID 69119769) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline.

Molecular Properties

Compound Name(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
PubChem CID69119769
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
SMILESCOc1ccc2c(c1)C(C)(C)[C@@H]1COc3cccc(OC)c3[C@H]1N2Cc1ccccc1
InChIInChI=1S/C27H29NO3/c1-27(2)20-15-19(29-3)13-14-22(20)28(16-18-9-6-5-7-10-18)26-21(27)17-31-24-12-8-11-23(30-4)25(24)26/h5-15,21,26H,16-17H2,1-4H3/t21-,26+/m1/s1
InChIKeyGNGJIPQCZHQTKQ-RLWLMLJZSA-N
XLogP5.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The IUPAC name of (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline (CID 69119769) is (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline.
What is the SMILES notation for (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The canonical SMILES for (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline is COc1ccc2c(c1)C(C)(C)[C@@H]1COc3cccc(OC)c3[C@H]1N2Cc1ccccc1.
What is the InChIKey of (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
The InChIKey is GNGJIPQCZHQTKQ-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H29NO3/c1-27(2)20-15-19(29-3)13-14-22(20)28(16-18-9-6-5-7-10-18)26-21(27)17-31-24-12-8-11-23(30-4)25(24)26/h5-15,21,26H,16-17H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline?
(6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline has a molecular weight of 415.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aS)-12-benzyl-1,9-dimethoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline is sourced from PubChem (CID 69119769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).