1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone

C24H29NO2 — CID 58956747

IUPAC1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone
SMILESCC(=O)N1c2ccc(C(C)(C)C)cc2[C@H]2OCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-16(26)25-21-13-12-18(24(2,3)4)15-20(21)23-19(11-8-14-27-23)22(25)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,19,22-23H,8,11,14H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyLJCAQYAEDCPKAR-VJBMBRPKSA-N
MW363.50 g/mol
LogP5.56
Rot. Bonds1

About 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone

1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone (PubChem CID 58956747) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone
PubChem CID58956747
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone
SMILESCC(=O)N1c2ccc(C(C)(C)C)cc2[C@H]2OCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-16(26)25-21-13-12-18(24(2,3)4)15-20(21)23-19(11-8-14-27-23)22(25)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,19,22-23H,8,11,14H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyLJCAQYAEDCPKAR-VJBMBRPKSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone?
The IUPAC name of 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone (CID 58956747) is 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone?
The canonical SMILES for 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone is CC(=O)N1c2ccc(C(C)(C)C)cc2[C@H]2OCCC[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone?
The InChIKey is LJCAQYAEDCPKAR-VJBMBRPKSA-N. The full InChI is InChI=1S/C24H29NO2/c1-16(26)25-21-13-12-18(24(2,3)4)15-20(21)23-19(11-8-14-27-23)22(25)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,19,22-23H,8,11,14H2,1-4H3/t19-,22-,23-/m0/s1.
What are the key properties of 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone?
1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone has a molecular weight of 363.50 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone is sourced from PubChem (CID 58956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).