4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide

C39H61N3O7 — CID 91169500

IUPAC4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
SMILESCCC(C)C1=C(Cc2ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)C=C(C2OC(CO)CC(O)C2O)C(O)C1C
InChIInChI=1S/C39H61N3O7/c1-11-23(2)32-25(4)33(45)30(35-34(46)31(44)21-29(22-43)49-35)20-28(32)19-27-13-12-26(18-24(27)3)14-15-38(5,6)36(47)41-39(7,8)37(48)40-16-17-42(9)10/h12-15,18,20,23,25,29,31,33-35,43-46H,11,16-17,19,21-22H2,1-10H3,(H,40,48)(H,41,47)
InChIKeyFRDQWNPKICDESS-UHFFFAOYSA-N
MW683.93 g/mol
LogP3.30
Rot. Bonds14

About 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide

4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide (PubChem CID 91169500) has the molecular formula C39H61N3O7 and a molecular weight of 683.93 g/mol. Its IUPAC name is 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide.

Molecular Properties

Compound Name4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
PubChem CID91169500
Molecular FormulaC39H61N3O7
Molecular Weight683.93 g/mol
Exact Mass683.45
IUPAC Name4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
SMILESCCC(C)C1=C(Cc2ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)C=C(C2OC(CO)CC(O)C2O)C(O)C1C
InChIInChI=1S/C39H61N3O7/c1-11-23(2)32-25(4)33(45)30(35-34(46)31(44)21-29(22-43)49-35)20-28(32)19-27-13-12-26(18-24(27)3)14-15-38(5,6)36(47)41-39(7,8)37(48)40-16-17-42(9)10/h12-15,18,20,23,25,29,31,33-35,43-46H,11,16-17,19,21-22H2,1-10H3,(H,40,48)(H,41,47)
InChIKeyFRDQWNPKICDESS-UHFFFAOYSA-N
XLogP3.30
TPSA151.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.93
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?
The IUPAC name of 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide (CID 91169500) is 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide.
What is the SMILES notation for 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?
The canonical SMILES for 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide is CCC(C)C1=C(Cc2ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)C=C(C2OC(CO)CC(O)C2O)C(O)C1C.
What is the InChIKey of 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?
The InChIKey is FRDQWNPKICDESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N3O7/c1-11-23(2)32-25(4)33(45)30(35-34(46)31(44)21-29(22-43)49-35)20-28(32)19-27-13-12-26(18-24(27)3)14-15-38(5,6)36(47)41-39(7,8)37(48)40-16-17-42(9)10/h12-15,18,20,23,25,29,31,33-35,43-46H,11,16-17,19,21-22H2,1-10H3,(H,40,48)(H,41,47).
What are the key properties of 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?
4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide has a molecular weight of 683.93 g/mol, XLogP of 3.30, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 91169500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).