2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid

C18H25NO2 — CID 57374746

IUPAC2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@]12CCCN[C@]1(C)CCc1ccccc12
InChIInChI=1S/C18H25NO2/c1-3-14(16(20)21)18-10-6-12-19-17(18,2)11-9-13-7-4-5-8-15(13)18/h4-5,7-8,14,19H,3,6,9-12H2,1-2H3,(H,20,21)/t14?,17-,18-/m1/s1
InChIKeyRVVYTQRWMYANBH-KNHHTTPFSA-N
MW287.40 g/mol
LogP3.12
Rot. Bonds3

About 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid

2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid (PubChem CID 57374746) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid.

Molecular Properties

Compound Name2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid
PubChem CID57374746
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@]12CCCN[C@]1(C)CCc1ccccc12
InChIInChI=1S/C18H25NO2/c1-3-14(16(20)21)18-10-6-12-19-17(18,2)11-9-13-7-4-5-8-15(13)18/h4-5,7-8,14,19H,3,6,9-12H2,1-2H3,(H,20,21)/t14?,17-,18-/m1/s1
InChIKeyRVVYTQRWMYANBH-KNHHTTPFSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid?
The IUPAC name of 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid (CID 57374746) is 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid.
What is the SMILES notation for 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid?
The canonical SMILES for 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid is CCC(C(=O)O)[C@@]12CCCN[C@]1(C)CCc1ccccc12.
What is the InChIKey of 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid?
The InChIKey is RVVYTQRWMYANBH-KNHHTTPFSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-14(16(20)21)18-10-6-12-19-17(18,2)11-9-13-7-4-5-8-15(13)18/h4-5,7-8,14,19H,3,6,9-12H2,1-2H3,(H,20,21)/t14?,17-,18-/m1/s1.
What are the key properties of 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid?
2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,10bR)-4a-methyl-1,2,3,4,5,6-hexahydrobenzo[f]quinolin-10b-yl]butanoic acid is sourced from PubChem (CID 57374746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).