ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate

C28H29NO4 — CID 69096167

IUPACethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)[C@@H]2COc4ccccc4[C@H]2N3OC)cc1
InChIInChI=1S/C28H29NO4/c1-5-32-27(30)19-12-10-18(11-13-19)20-14-15-24-22(16-20)28(2,3)23-17-33-25-9-7-6-8-21(25)26(23)29(24)31-4/h6-16,23,26H,5,17H2,1-4H3/t23-,26-/m1/s1
InChIKeyWJJIIPRJQSCCHY-ZEQKJWHPSA-N
MW443.54 g/mol
LogP5.94
Rot. Bonds4

About ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate

ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate (PubChem CID 69096167) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate
PubChem CID69096167
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)[C@@H]2COc4ccccc4[C@H]2N3OC)cc1
InChIInChI=1S/C28H29NO4/c1-5-32-27(30)19-12-10-18(11-13-19)20-14-15-24-22(16-20)28(2,3)23-17-33-25-9-7-6-8-21(25)26(23)29(24)31-4/h6-16,23,26H,5,17H2,1-4H3/t23-,26-/m1/s1
InChIKeyWJJIIPRJQSCCHY-ZEQKJWHPSA-N
XLogP5.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate?
The IUPAC name of ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate (CID 69096167) is ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate.
What is the SMILES notation for ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate?
The canonical SMILES for ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)[C@@H]2COc4ccccc4[C@H]2N3OC)cc1.
What is the InChIKey of ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate?
The InChIKey is WJJIIPRJQSCCHY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H29NO4/c1-5-32-27(30)19-12-10-18(11-13-19)20-14-15-24-22(16-20)28(2,3)23-17-33-25-9-7-6-8-21(25)26(23)29(24)31-4/h6-16,23,26H,5,17H2,1-4H3/t23-,26-/m1/s1.
What are the key properties of ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate?
ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate has a molecular weight of 443.54 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6aS,12aS)-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinolin-9-yl]benzoate is sourced from PubChem (CID 69096167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).