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

C23H28FN3O4 — CID 126489621

IUPAC(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H28FN3O4/c1-13-3-4-16(28)10-18(13)22-5-7-27(8-6-24)14(2)23(22,31)11-15-9-17(20(25)29)21(30)26-19(15)12-22/h3-4,9-10,14,28,31H,5-8,11-12H2,1-2H3,(H2,25,29)(H,26,30)/t14-,22-,23-/m1/s1
InChIKeyCPAQLOMGORVHSV-BQKRCXSJSA-N
MW429.49 g/mol
LogP1.32
Rot. Bonds4

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

(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (PubChem CID 126489621) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
PubChem CID126489621
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2
InChIInChI=1S/C23H28FN3O4/c1-13-3-4-16(28)10-18(13)22-5-7-27(8-6-24)14(2)23(22,31)11-15-9-17(20(25)29)21(30)26-19(15)12-22/h3-4,9-10,14,28,31H,5-8,11-12H2,1-2H3,(H2,25,29)(H,26,30)/t14-,22-,23-/m1/s1
InChIKeyCPAQLOMGORVHSV-BQKRCXSJSA-N
XLogP1.32
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.32
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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-21-(2-fluoroethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231101
(1R,10S,11R)-12-(2-fluoroethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231120
(1R,10S,11R)-10,16-dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 90231276
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231336
(1R,10S,11R)-6-acetyl-21-(2-fluoroethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262260
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262261
21-(2-Fluoroethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 123297570
5a-Hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123310150
(1S,10R)-19-(cyclopropylmethyl)-13-hydroxy-6-oxo-7,19-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3(8),4,11(16),12,14-pentaene-5-carboxamide
CID 123391204
10,16-Dihydroxy-5-oxo-21-(2,2,2-trifluoroethyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 123398046
7-(2-Fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123589912
5a-Hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123708324

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-oxo-1,5,6,8,9,10-hexahydropyrido[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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (CID 126489621) is (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[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-oxo-1,5,6,8,9,10-hexahydropyrido[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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is Cc1ccc(O)cc1[C@]12CCN(CCF)[C@H](C)[C@]1(O)Cc1cc(C(N)=O)c(=O)[nH]c1C2.
What is the InChIKey of (5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The InChIKey is CPAQLOMGORVHSV-BQKRCXSJSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-13-3-4-16(28)10-18(13)22-5-7-27(8-6-24)14(2)23(22,31)11-15-9-17(20(25)29)21(30)26-19(15)12-22/h3-4,9-10,14,28,31H,5-8,11-12H2,1-2H3,(H2,25,29)(H,26,30)/t14-,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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
(5aS,6R,9aR)-7-(2-fluoroethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 1.32, 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-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is sourced from PubChem (CID 126489621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).