2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide

C22H21N3O5 — CID 99987284

IUPAC2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C22H21N3O5/c1-4-11-23-17(26)12-24-20-14-9-10-16(29-2)19(30-3)18(14)22(28)25(20)15-8-6-5-7-13(15)21(24)27/h4-10,20H,1,11-12H2,2-3H3,(H,23,26)/t20-/m1/s1
InChIKeyPYFGXPZXONCDPE-HXUWFJFHSA-N
MW407.43 g/mol
LogP2.12
Rot. Bonds6

About 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide

2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide (PubChem CID 99987284) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide
PubChem CID99987284
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C22H21N3O5/c1-4-11-23-17(26)12-24-20-14-9-10-16(29-2)19(30-3)18(14)22(28)25(20)15-8-6-5-7-13(15)21(24)27/h4-10,20H,1,11-12H2,2-3H3,(H,23,26)/t20-/m1/s1
InChIKeyPYFGXPZXONCDPE-HXUWFJFHSA-N
XLogP2.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
CID 91637627
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
CID 99992613
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
CID 127253520
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 91636532
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 91636652
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 99986977
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1H-imidazol-2-yl)acetamide
CID 127253425
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 99993655

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide (CID 99987284) is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12.
What is the InChIKey of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide?
The InChIKey is PYFGXPZXONCDPE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-11-23-17(26)12-24-20-14-9-10-16(29-2)19(30-3)18(14)22(28)25(20)15-8-6-5-7-13(15)21(24)27/h4-10,20H,1,11-12H2,2-3H3,(H,23,26)/t20-/m1/s1.
What are the key properties of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide?
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide has a molecular weight of 407.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 99987284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).