4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol

C28H30N2O6 — CID 146368640

IUPAC4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESC#CCOC(CN)c1ccc2c(c1)OC(C)(CC#CCN(CC#C)CC(O)c1ccc(O)c(O)c1)O2
InChIInChI=1S/C28H30N2O6/c1-4-13-30(19-24(33)20-8-10-22(31)23(32)16-20)14-7-6-12-28(3)35-25-11-9-21(17-26(25)36-28)27(18-29)34-15-5-2/h1-2,8-11,16-17,24,27,31-33H,12-15,18-19,29H2,3H3
InChIKeyMKHKZWZJURJAQI-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.30
Rot. Bonds10

About 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 146368640) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID146368640
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESC#CCOC(CN)c1ccc2c(c1)OC(C)(CC#CCN(CC#C)CC(O)c1ccc(O)c(O)c1)O2
InChIInChI=1S/C28H30N2O6/c1-4-13-30(19-24(33)20-8-10-22(31)23(32)16-20)14-7-6-12-28(3)35-25-11-9-21(17-26(25)36-28)27(18-29)34-15-5-2/h1-2,8-11,16-17,24,27,31-33H,12-15,18-19,29H2,3H3
InChIKeyMKHKZWZJURJAQI-UHFFFAOYSA-N
XLogP2.30
TPSA117.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol (CID 146368640) is 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol is C#CCOC(CN)c1ccc2c(c1)OC(C)(CC#CCN(CC#C)CC(O)c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is MKHKZWZJURJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-13-30(19-24(33)20-8-10-22(31)23(32)16-20)14-7-6-12-28(3)35-25-11-9-21(17-26(25)36-28)27(18-29)34-15-5-2/h1-2,8-11,16-17,24,27,31-33H,12-15,18-19,29H2,3H3.
What are the key properties of 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 490.56 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(2-amino-1-prop-2-ynoxyethyl)-2-methyl-1,3-benzodioxol-2-yl]but-2-ynyl-prop-2-ynylamino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 146368640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).