[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone

C24H25NO — CID 58294419

IUPAC[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
SMILESCC1=Cc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc2C1
InChIInChI=1S/C24H25NO/c1-16-13-18-8-9-19(15-20(18)14-16)24(26)25-12-4-7-22-21-6-3-2-5-17(21)10-11-23(22)25/h2-3,5-6,8-9,14-15,22-23H,4,7,10-13H2,1H3/t22?,23-/m0/s1
InChIKeyQKHYEWGDJIUSBW-WCSIJFPASA-N
MW343.47 g/mol
LogP4.98
Rot. Bonds1

About [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone

[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone (PubChem CID 58294419) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
PubChem CID58294419
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
SMILESCC1=Cc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc2C1
InChIInChI=1S/C24H25NO/c1-16-13-18-8-9-19(15-20(18)14-16)24(26)25-12-4-7-22-21-6-3-2-5-17(21)10-11-23(22)25/h2-3,5-6,8-9,14-15,22-23H,4,7,10-13H2,1H3/t22?,23-/m0/s1
InChIKeyQKHYEWGDJIUSBW-WCSIJFPASA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone?
The IUPAC name of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone (CID 58294419) is [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone.
What is the SMILES notation for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone?
The canonical SMILES for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone is CC1=Cc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc2C1.
What is the InChIKey of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone?
The InChIKey is QKHYEWGDJIUSBW-WCSIJFPASA-N. The full InChI is InChI=1S/C24H25NO/c1-16-13-18-8-9-19(15-20(18)14-16)24(26)25-12-4-7-22-21-6-3-2-5-17(21)10-11-23(22)25/h2-3,5-6,8-9,14-15,22-23H,4,7,10-13H2,1H3/t22?,23-/m0/s1.
What are the key properties of [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone?
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone has a molecular weight of 343.47 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone is sourced from PubChem (CID 58294419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).