ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one

C39H59NO2 — CID 143633540

IUPACethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(-c2ccc3c(c2)CC(C(CCO)[C@@H](C)CC)N=C3C(CCC)[C@@H](C)CCC)ccc1C.CC
InChIInChI=1S/C37H53NO2.C2H6/c1-8-12-15-36(40)34-23-29(17-16-27(34)7)28-18-19-33-30(22-28)24-35(31(20-21-39)25(5)11-4)38-37(33)32(14-10-3)26(6)13-9-2;1-2/h8,16-19,22-23,25-26,31-32,35,39H,1,9-15,20-21,24H2,2-7H3;1-2H3/t25-,26-,31?,32?,35?;/m0./s1
InChIKeyRROXGENECSXEFZ-LYPCBGABSA-N
MW573.91 g/mol
LogP10.45
Rot. Bonds16

About ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one

ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one (PubChem CID 143633540) has the molecular formula C39H59NO2 and a molecular weight of 573.91 g/mol. Its IUPAC name is ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one.

Molecular Properties

Compound Nameethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one
PubChem CID143633540
Molecular FormulaC39H59NO2
Molecular Weight573.91 g/mol
Exact Mass573.45
IUPAC Nameethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(-c2ccc3c(c2)CC(C(CCO)[C@@H](C)CC)N=C3C(CCC)[C@@H](C)CCC)ccc1C.CC
InChIInChI=1S/C37H53NO2.C2H6/c1-8-12-15-36(40)34-23-29(17-16-27(34)7)28-18-19-33-30(22-28)24-35(31(20-21-39)25(5)11-4)38-37(33)32(14-10-3)26(6)13-9-2;1-2/h8,16-19,22-23,25-26,31-32,35,39H,1,9-15,20-21,24H2,2-7H3;1-2H3/t25-,26-,31?,32?,35?;/m0./s1
InChIKeyRROXGENECSXEFZ-LYPCBGABSA-N
XLogP10.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one with MolForge

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Related Compounds

1-(1-Cyclohexyl-3,4-dihydroisoquinolin-7-yl)ethanone
CID 59396515
2-(3,3-dimethyl-7-propan-2-yl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90871894
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(hydroxymethyl)phenyl]ethanone
CID 90919788
3,3-dimethyl-1-phenacyl-4H-isoquinoline-7-carbaldehyde
CID 90946813
2-(6-acetyl-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90994062
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(hydroxymethyl)phenyl]ethanone
CID 91076200
2-[6-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
CID 91077911
2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]-1-phenylethanone
CID 91235208
2-(4'-hydroxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)-1-phenylethanone
CID 91402568
3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carbaldehyde
CID 91460795
2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
CID 91533506

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one?
The IUPAC name of ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one (CID 143633540) is ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one.
What is the SMILES notation for ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one?
The canonical SMILES for ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one is C=CCCC(=O)c1cc(-c2ccc3c(c2)CC(C(CCO)[C@@H](C)CC)N=C3C(CCC)[C@@H](C)CCC)ccc1C.CC.
What is the InChIKey of ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one?
The InChIKey is RROXGENECSXEFZ-LYPCBGABSA-N. The full InChI is InChI=1S/C37H53NO2.C2H6/c1-8-12-15-36(40)34-23-29(17-16-27(34)7)28-18-19-33-30(22-28)24-35(31(20-21-39)25(5)11-4)38-37(33)32(14-10-3)26(6)13-9-2;1-2/h8,16-19,22-23,25-26,31-32,35,39H,1,9-15,20-21,24H2,2-7H3;1-2H3/t25-,26-,31?,32?,35?;/m0./s1.
What are the key properties of ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one?
ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one has a molecular weight of 573.91 g/mol, XLogP of 10.45, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one is sourced from PubChem (CID 143633540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).