3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide

C23H18N4O3 — CID 99993634

IUPAC3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1
InChIInChI=1S/C23H18N4O3/c28-20(25-15-6-5-12-24-14-15)11-13-26-21-16-7-1-2-8-17(16)23(30)27(21)19-10-4-3-9-18(19)22(26)29/h1-10,12,14,21H,11,13H2,(H,25,28)/t21-/m0/s1
InChIKeySRVKVKVOFPTQAG-NRFANRHFSA-N
MW398.42 g/mol
LogP3.23
Rot. Bonds4

About 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide (PubChem CID 99993634) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
PubChem CID99993634
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1
InChIInChI=1S/C23H18N4O3/c28-20(25-15-6-5-12-24-14-15)11-13-26-21-16-7-1-2-8-17(16)23(30)27(21)19-10-4-3-9-18(19)22(26)29/h1-10,12,14,21H,11,13H2,(H,25,28)/t21-/m0/s1
InChIKeySRVKVKVOFPTQAG-NRFANRHFSA-N
XLogP3.23
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-imidazol-2-yl)propanamide
CID 125428315
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
CID 99991887
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 99989585
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 128962924
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)butanamide
CID 127253247
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1-methylindol-4-yl)propanamide
CID 125428524
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 91638134
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
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-(1H-indol-6-yl)hexanamide
CID 99994801

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide (CID 99993634) is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide is O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1.
What is the InChIKey of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is SRVKVKVOFPTQAG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-20(25-15-6-5-12-24-14-15)11-13-26-21-16-7-1-2-8-17(16)23(30)27(21)19-10-4-3-9-18(19)22(26)29/h1-10,12,14,21H,11,13H2,(H,25,28)/t21-/m0/s1.
What are the key properties of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide?
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide has a molecular weight of 398.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 99993634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).