(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

C21H25NO — CID 86654148

IUPAC(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESCOc1ccc(Cc2cccc3c2[C@H]2CCCN[C@H]2CC3)cc1
InChIInChI=1S/C21H25NO/c1-23-18-10-7-15(8-11-18)14-17-5-2-4-16-9-12-20-19(21(16)17)6-3-13-22-20/h2,4-5,7-8,10-11,19-20,22H,3,6,9,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyICIPOLVJRNUZFS-PMACEKPBSA-N
MW307.44 g/mol
LogP4.07
Rot. Bonds3

About (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline

(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (PubChem CID 86654148) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.

Molecular Properties

Compound Name(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
PubChem CID86654148
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
SMILESCOc1ccc(Cc2cccc3c2[C@H]2CCCN[C@H]2CC3)cc1
InChIInChI=1S/C21H25NO/c1-23-18-10-7-15(8-11-18)14-17-5-2-4-16-9-12-20-19(21(16)17)6-3-13-22-20/h2,4-5,7-8,10-11,19-20,22H,3,6,9,12-14H2,1H3/t19-,20-/m0/s1
InChIKeyICIPOLVJRNUZFS-PMACEKPBSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The IUPAC name of (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline (CID 86654148) is (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline.
What is the SMILES notation for (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The canonical SMILES for (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is COc1ccc(Cc2cccc3c2[C@H]2CCCN[C@H]2CC3)cc1.
What is the InChIKey of (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
The InChIKey is ICIPOLVJRNUZFS-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO/c1-23-18-10-7-15(8-11-18)14-17-5-2-4-16-9-12-20-19(21(16)17)6-3-13-22-20/h2,4-5,7-8,10-11,19-20,22H,3,6,9,12-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline?
(4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline has a molecular weight of 307.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-10-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline is sourced from PubChem (CID 86654148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).