6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde

C40H43N7O10 — CID 145419945

IUPAC6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
SMILESCC(C)=C(c1ncccc1C(O)(O)Oc1ccc2ncoc2c1C=O)N(N)C(C)C.CC(C)c1nccn1-c1ncccc1C(O)(O)Oc1cccc(O)c1C=O
InChIInChI=1S/C21H24N4O5.C19H19N3O5/c1-12(2)19(25(22)13(3)4)18-15(6-5-9-23-18)21(27,28)30-17-8-7-16-20(14(17)10-26)29-11-24-16;1-12(2)17-21-9-10-22(17)18-14(5-4-8-20-18)19(25,26)27-16-7-3-6-15(24)13(16)11-23/h5-11,13,27-28H,22H2,1-4H3;3-12,24-26H,1-2H3
InChIKeyDKZLMCFADXBSAQ-UHFFFAOYSA-N
MW781.82 g/mol
LogP4.63
Rot. Bonds13

About 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde

6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 145419945) has the molecular formula C40H43N7O10 and a molecular weight of 781.82 g/mol. Its IUPAC name is 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
PubChem CID145419945
Molecular FormulaC40H43N7O10
Molecular Weight781.82 g/mol
Exact Mass781.31
IUPAC Name6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
SMILESCC(C)=C(c1ncccc1C(O)(O)Oc1ccc2ncoc2c1C=O)N(N)C(C)C.CC(C)c1nccn1-c1ncccc1C(O)(O)Oc1cccc(O)c1C=O
InChIInChI=1S/C21H24N4O5.C19H19N3O5/c1-12(2)19(25(22)13(3)4)18-15(6-5-9-23-18)21(27,28)30-17-8-7-16-20(14(17)10-26)29-11-24-16;1-12(2)17-21-9-10-22(17)18-14(5-4-8-20-18)19(25,26)27-16-7-3-6-15(24)13(16)11-23/h5-11,13,27-28H,22H2,1-4H3;3-12,24-26H,1-2H3
InChIKeyDKZLMCFADXBSAQ-UHFFFAOYSA-N
XLogP4.63
TPSA252.64 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.82
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde (CID 145419945) is 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde is CC(C)=C(c1ncccc1C(O)(O)Oc1ccc2ncoc2c1C=O)N(N)C(C)C.CC(C)c1nccn1-c1ncccc1C(O)(O)Oc1cccc(O)c1C=O.
What is the InChIKey of 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is DKZLMCFADXBSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5.C19H19N3O5/c1-12(2)19(25(22)13(3)4)18-15(6-5-9-23-18)21(27,28)30-17-8-7-16-20(14(17)10-26)29-11-24-16;1-12(2)17-21-9-10-22(17)18-14(5-4-8-20-18)19(25,26)27-16-7-3-6-15(24)13(16)11-23/h5-11,13,27-28H,22H2,1-4H3;3-12,24-26H,1-2H3.
What are the key properties of 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 781.82 g/mol, XLogP of 4.63, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-[amino(propan-2-yl)amino]-2-methylprop-1-enyl]-3-pyridinyl]-dihydroxymethoxy]-1,3-benzoxazole-7-carbaldehyde;2-[dihydroxy-[2-(2-propan-2-ylimidazol-1-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 145419945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).