3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde

C22H24N2O5 — CID 89305740

IUPAC3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
SMILESCC(C)C1C=C(CNc2c(Nc3cccc(C=O)c3O)c(=O)c2=O)OC1C1CC1
InChIInChI=1S/C22H24N2O5/c1-11(2)15-8-14(29-22(15)12-6-7-12)9-23-17-18(21(28)20(17)27)24-16-5-3-4-13(10-25)19(16)26/h3-5,8,10-12,15,22-24,26H,6-7,9H2,1-2H3
InChIKeyGWPCVIFMJWJSCX-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.92
Rot. Bonds8

About 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde

3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde (PubChem CID 89305740) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
PubChem CID89305740
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
SMILESCC(C)C1C=C(CNc2c(Nc3cccc(C=O)c3O)c(=O)c2=O)OC1C1CC1
InChIInChI=1S/C22H24N2O5/c1-11(2)15-8-14(29-22(15)12-6-7-12)9-23-17-18(21(28)20(17)27)24-16-5-3-4-13(10-25)19(16)26/h3-5,8,10-12,15,22-24,26H,6-7,9H2,1-2H3
InChIKeyGWPCVIFMJWJSCX-UHFFFAOYSA-N
XLogP2.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The IUPAC name of 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde (CID 89305740) is 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde is CC(C)C1C=C(CNc2c(Nc3cccc(C=O)c3O)c(=O)c2=O)OC1C1CC1.
What is the InChIKey of 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
The InChIKey is GWPCVIFMJWJSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-11(2)15-8-14(29-22(15)12-6-7-12)9-23-17-18(21(28)20(17)27)24-16-5-3-4-13(10-25)19(16)26/h3-5,8,10-12,15,22-24,26H,6-7,9H2,1-2H3.
What are the key properties of 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde?
3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde has a molecular weight of 396.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-cyclopropyl-3-propan-2-yl-2,3-dihydrofuran-5-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde is sourced from PubChem (CID 89305740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).