(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide

C23H30FN3O3 — CID 126489957

IUPAC(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)CC1=C(C2)NCC(C(N)=O)=C1
InChIInChI=1S/C23H30FN3O3/c1-14-3-4-18(28)10-19(14)22-5-7-27(8-6-24)15(2)23(22,30)11-16-9-17(21(25)29)13-26-20(16)12-22/h3-4,9-10,15,26,28,30H,5-8,11-13H2,1-2H3,(H2,25,29)/t15-,22-,23-/m1/s1
InChIKeyOVJVWLINPSHTTK-DURYTUKUSA-N
MW415.51 g/mol
LogP1.80
Rot. Bonds4

About (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide

(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide (PubChem CID 126489957) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide.

Molecular Properties

Compound Name(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
PubChem CID126489957
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)CC1=C(C2)NCC(C(N)=O)=C1
InChIInChI=1S/C23H30FN3O3/c1-14-3-4-18(28)10-19(14)22-5-7-27(8-6-24)15(2)23(22,30)11-16-9-17(21(25)29)13-26-20(16)12-22/h3-4,9-10,15,26,28,30H,5-8,11-13H2,1-2H3,(H2,25,29)/t15-,22-,23-/m1/s1
InChIKeyOVJVWLINPSHTTK-DURYTUKUSA-N
XLogP1.80
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The IUPAC name of (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide (CID 126489957) is (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide.
What is the SMILES notation for (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The canonical SMILES for (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide is Cc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)CC1=C(C2)NCC(C(N)=O)=C1.
What is the InChIKey of (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
The InChIKey is OVJVWLINPSHTTK-DURYTUKUSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-14-3-4-18(28)10-19(14)22-5-7-27(8-6-24)15(2)23(22,30)11-16-9-17(21(25)29)13-26-20(16)12-22/h3-4,9-10,15,26,28,30H,5-8,11-13H2,1-2H3,(H2,25,29)/t15-,22-,23-/m1/s1.
What are the key properties of (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide?
(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2,5,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide is sourced from PubChem (CID 126489957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).