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

C27H33N3O5 — CID 99992613

IUPAC2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C27H33N3O5/c1-4-5-6-7-8-11-16-28-22(31)17-29-25-19-14-15-21(34-2)24(35-3)23(19)27(33)30(25)20-13-10-9-12-18(20)26(29)32/h9-10,12-15,25H,4-8,11,16-17H2,1-3H3,(H,28,31)/t25-/m1/s1
InChIKeyRRATYUCMMNGJMX-RUZDIDTESA-N
MW479.58 g/mol
LogP4.30
Rot. Bonds11

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

2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide (PubChem CID 99992613) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide.

Molecular Properties

Compound Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
PubChem CID99992613
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C27H33N3O5/c1-4-5-6-7-8-11-16-28-22(31)17-29-25-19-14-15-21(34-2)24(35-3)23(19)27(33)30(25)20-13-10-9-12-18(20)26(29)32/h9-10,12-15,25H,4-8,11,16-17H2,1-3H3,(H,28,31)/t25-/m1/s1
InChIKeyRRATYUCMMNGJMX-RUZDIDTESA-N
XLogP4.30
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
CID 127253520
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-prop-2-enylacetamide
CID 99987284
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699
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-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073
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-(pyridin-3-ylmethyl)acetamide
CID 91636532
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-(1-methylpyrazol-4-yl)acetamide
CID 127254521

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-octylacetamide?
The IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide (CID 99992613) is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide.
What is the SMILES notation for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide?
The canonical SMILES for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide is CCCCCCCCNC(=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-octylacetamide?
The InChIKey is RRATYUCMMNGJMX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-5-6-7-8-11-16-28-22(31)17-29-25-19-14-15-21(34-2)24(35-3)23(19)27(33)30(25)20-13-10-9-12-18(20)26(29)32/h9-10,12-15,25H,4-8,11,16-17H2,1-3H3,(H,28,31)/t25-/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-octylacetamide?
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-octylacetamide has a molecular weight of 479.58 g/mol, XLogP of 4.30, 11 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-octylacetamide is sourced from PubChem (CID 99992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).