3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

C26H30N4O5 — CID 3242228

IUPAC3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1
InChIInChI=1S/C26H30N4O5/c31-23(28-17-20-9-6-16-35-20)13-15-29-25(33)21-10-4-5-11-22(21)30(26(29)34)18-24(32)27-14-12-19-7-2-1-3-8-19/h4-7,9-11,16H,1-3,8,12-15,17-18H2,(H,27,32)(H,28,31)
InChIKeyFWFFOZIWXFRDIG-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.47
Rot. Bonds10

About 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 3242228) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID3242228
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1
InChIInChI=1S/C26H30N4O5/c31-23(28-17-20-9-6-16-35-20)13-15-29-25(33)21-10-4-5-11-22(21)30(26(29)34)18-24(32)27-14-12-19-7-2-1-3-8-19/h4-7,9-11,16H,1-3,8,12-15,17-18H2,(H,27,32)(H,28,31)
InChIKeyFWFFOZIWXFRDIG-UHFFFAOYSA-N
XLogP2.47
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 3242228) is 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1.
What is the InChIKey of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is FWFFOZIWXFRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-23(28-17-20-9-6-16-35-20)13-15-29-25(33)21-10-4-5-11-22(21)30(26(29)34)18-24(32)27-14-12-19-7-2-1-3-8-19/h4-7,9-11,16H,1-3,8,12-15,17-18H2,(H,27,32)(H,28,31).
What are the key properties of 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 478.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 3242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).