(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

C16H23NO2 — CID 21125859

IUPAC(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESCCCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-2-9-17-10-3-4-12-11-6-8-15(18)16(19)13(11)5-7-14(12)17/h6,8,12,14,18-19H,2-5,7,9-10H2,1H3/t12-,14-/m1/s1
InChIKeyMGUPYRHMSYWCPU-TZMCWYRMSA-N
MW261.36 g/mol
LogP3.00
Rot. Bonds2

About (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (PubChem CID 21125859) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.

Molecular Properties

Compound Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
PubChem CID21125859
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESCCCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C16H23NO2/c1-2-9-17-10-3-4-12-11-6-8-15(18)16(19)13(11)5-7-14(12)17/h6,8,12,14,18-19H,2-5,7,9-10H2,1H3/t12-,14-/m1/s1
InChIKeyMGUPYRHMSYWCPU-TZMCWYRMSA-N
XLogP3.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The IUPAC name of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (CID 21125859) is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.
What is the SMILES notation for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The canonical SMILES for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is CCCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The InChIKey is MGUPYRHMSYWCPU-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-9-17-10-3-4-12-11-6-8-15(18)16(19)13(11)5-7-14(12)17/h6,8,12,14,18-19H,2-5,7,9-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol has a molecular weight of 261.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is sourced from PubChem (CID 21125859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).