4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide

C29H24N4O4 — CID 99990268

IUPAC4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide
SMILESCOc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1
InChIInChI=1S/C29H24N4O4/c1-37-20-13-12-18-15-19(17-30-24(18)16-20)31-26(34)11-6-14-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-10,12-13,15-17,27H,6,11,14H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyIXQWCAKSEPIGRS-HHHXNRCGSA-N
MW492.54 g/mol
LogP4.78
Rot. Bonds6

About 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide

4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide (PubChem CID 99990268) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide.

Molecular Properties

Compound Name4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide
PubChem CID99990268
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide
SMILESCOc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1
InChIInChI=1S/C29H24N4O4/c1-37-20-13-12-18-15-19(17-30-24(18)16-20)31-26(34)11-6-14-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-10,12-13,15-17,27H,6,11,14H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyIXQWCAKSEPIGRS-HHHXNRCGSA-N
XLogP4.78
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide
CID 99994297
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
CID 99994801
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)butanamide
CID 127253247
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
CID 99993634
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)butanamide
CID 91636724
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 110207138
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylhexanamide
CID 99993178
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
CID 127253069
6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)hexanamide
CID 91638179
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661

Frequently Asked Questions

What is the IUPAC name of 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide?
The IUPAC name of 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide (CID 99990268) is 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide.
What is the SMILES notation for 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide?
The canonical SMILES for 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide is COc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1.
What is the InChIKey of 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide?
The InChIKey is IXQWCAKSEPIGRS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-37-20-13-12-18-15-19(17-30-24(18)16-20)31-26(34)11-6-14-32-27-21-7-2-3-8-22(21)29(36)33(27)25-10-5-4-9-23(25)28(32)35/h2-5,7-10,12-13,15-17,27H,6,11,14H2,1H3,(H,31,34)/t27-/m1/s1.
What are the key properties of 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide?
4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide has a molecular weight of 492.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(7-methoxyquinolin-3-yl)butanamide is sourced from PubChem (CID 99990268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).