4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide

C25H23N3O4 — CID 99986753

IUPAC4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1
InChIInChI=1S/C25H23N3O4/c29-22(26-14-13-17-7-6-16-32-17)12-5-15-27-23-18-8-1-2-9-19(18)25(31)28(23)21-11-4-3-10-20(21)24(27)30/h1-4,6-11,16,23H,5,12-15H2,(H,26,29)/t23-/m0/s1
InChIKeyAITWPHSMZNNJCG-QHCPKHFHSA-N
MW429.48 g/mol
LogP3.53
Rot. Bonds7

About 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide

4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide (PubChem CID 99986753) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide
PubChem CID99986753
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1
InChIInChI=1S/C25H23N3O4/c29-22(26-14-13-17-7-6-16-32-17)12-5-15-27-23-18-8-1-2-9-19(18)25(31)28(23)21-11-4-3-10-20(21)24(27)30/h1-4,6-11,16,23H,5,12-15H2,(H,26,29)/t23-/m0/s1
InChIKeyAITWPHSMZNNJCG-QHCPKHFHSA-N
XLogP3.53
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide
CID 99997401
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(furan-2-ylmethyl)butanamide
CID 91638441
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 99996258
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(furan-2-ylmethyl)hexanamide
CID 99988488
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 125429867
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 91638546
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)butanamide
CID 91636724
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 125433388
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 91636919

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide?
The IUPAC name of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide (CID 99986753) is 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide?
The canonical SMILES for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide is O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1.
What is the InChIKey of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide?
The InChIKey is AITWPHSMZNNJCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-22(26-14-13-17-7-6-16-32-17)12-5-15-27-23-18-8-1-2-9-19(18)25(31)28(23)21-11-4-3-10-20(21)24(27)30/h1-4,6-11,16,23H,5,12-15H2,(H,26,29)/t23-/m0/s1.
What are the key properties of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide?
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide has a molecular weight of 429.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide is sourced from PubChem (CID 99986753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).