(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde

C26H31NO5 — CID 117066028

IUPAC(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
SMILESCC(=O)CCC1C(=O)c2c(O)cc(OC(C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C
InChIInChI=1S/C26H31NO5/c1-17(29)12-13-22-19(3)27(16-28)23-14-21(15-24(30)25(23)26(22)31)32-18(2)8-7-11-20-9-5-4-6-10-20/h4-6,9-10,14-16,18-19,22,30H,7-8,11-13H2,1-3H3/t18?,19-,22?/m1/s1
InChIKeyRJCHLQZXSWIIAI-GSVIPDFHSA-N
MW437.54 g/mol
LogP4.72
Rot. Bonds10

About (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde

(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde (PubChem CID 117066028) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde.

Molecular Properties

Compound Name(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
PubChem CID117066028
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
SMILESCC(=O)CCC1C(=O)c2c(O)cc(OC(C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C
InChIInChI=1S/C26H31NO5/c1-17(29)12-13-22-19(3)27(16-28)23-14-21(15-24(30)25(23)26(22)31)32-18(2)8-7-11-20-9-5-4-6-10-20/h4-6,9-10,14-16,18-19,22,30H,7-8,11-13H2,1-3H3/t18?,19-,22?/m1/s1
InChIKeyRJCHLQZXSWIIAI-GSVIPDFHSA-N
XLogP4.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
5-phenylpentan-2-one
CID 16701
3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
CID 19848829
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541

Frequently Asked Questions

What is the IUPAC name of (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde?
The IUPAC name of (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde (CID 117066028) is (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde.
What is the SMILES notation for (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde?
The canonical SMILES for (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde is CC(=O)CCC1C(=O)c2c(O)cc(OC(C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C.
What is the InChIKey of (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde?
The InChIKey is RJCHLQZXSWIIAI-GSVIPDFHSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(29)12-13-22-19(3)27(16-28)23-14-21(15-24(30)25(23)26(22)31)32-18(2)8-7-11-20-9-5-4-6-10-20/h4-6,9-10,14-16,18-19,22,30H,7-8,11-13H2,1-3H3/t18?,19-,22?/m1/s1.
What are the key properties of (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde?
(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde has a molecular weight of 437.54 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde is sourced from PubChem (CID 117066028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).