5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide

C27H37N3O4 — CID 126489989

IUPAC5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1C12CCN(C)C(C)C1(O)Cc1cc(C(=O)NCCC(C)C)c(=O)[nH]c1C2
InChIInChI=1S/C27H37N3O4/c1-16(2)8-10-28-24(32)21-12-19-14-27(34)18(4)30(5)11-9-26(27,15-23(19)29-25(21)33)22-13-20(31)7-6-17(22)3/h6-7,12-13,16,18,31,34H,8-11,14-15H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyCMNKGSUXWHJGAL-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.66
Rot. Bonds5

About 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide

5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (PubChem CID 126489989) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide.

Molecular Properties

Compound Name5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
PubChem CID126489989
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
SMILESCc1ccc(O)cc1C12CCN(C)C(C)C1(O)Cc1cc(C(=O)NCCC(C)C)c(=O)[nH]c1C2
InChIInChI=1S/C27H37N3O4/c1-16(2)8-10-28-24(32)21-12-19-14-27(34)18(4)30(5)11-9-26(27,15-23(19)29-25(21)33)22-13-20(31)7-6-17(22)3/h6-7,12-13,16,18,31,34H,8-11,14-15H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyCMNKGSUXWHJGAL-UHFFFAOYSA-N
XLogP2.66
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The IUPAC name of 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide (CID 126489989) is 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide.
What is the SMILES notation for 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The canonical SMILES for 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is Cc1ccc(O)cc1C12CCN(C)C(C)C1(O)Cc1cc(C(=O)NCCC(C)C)c(=O)[nH]c1C2.
What is the InChIKey of 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
The InChIKey is CMNKGSUXWHJGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-16(2)8-10-28-24(32)21-12-19-14-27(34)18(4)30(5)11-9-26(27,15-23(19)29-25(21)33)22-13-20(31)7-6-17(22)3/h6-7,12-13,16,18,31,34H,8-11,14-15H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide?
5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide is sourced from PubChem (CID 126489989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).