(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C28H25N3O5 — CID 99990290

IUPAC(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCc4ccccc4C3)[C@H]21
InChIInChI=1S/C28H25N3O5/c1-35-22-12-11-20-24(25(22)36-2)28(34)31-21-10-6-5-9-19(21)27(33)30(26(20)31)16-23(32)29-14-13-17-7-3-4-8-18(17)15-29/h3-12,26H,13-16H2,1-2H3/t26-/m0/s1
InChIKeyIEMYMBOTWUPWFX-SANMLTNESA-N
MW483.52 g/mol
LogP3.40
Rot. Bonds4

About (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 99990290) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID99990290
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCc4ccccc4C3)[C@H]21
InChIInChI=1S/C28H25N3O5/c1-35-22-12-11-20-24(25(22)36-2)28(34)31-21-10-6-5-9-19(21)27(33)30(26(20)31)16-23(32)29-14-13-17-7-3-4-8-18(17)15-29/h3-12,26H,13-16H2,1-2H3/t26-/m0/s1
InChIKeyIEMYMBOTWUPWFX-SANMLTNESA-N
XLogP3.40
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione with MolForge

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Related Compounds

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
9,10-dimethoxy-6-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)ethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127253600
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
CID 91637627
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-[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-prop-2-enylacetamide
CID 99987284
(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 125429662
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)-N-(1-methylpyrazol-4-yl)acetamide
CID 127254521

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 99990290) is (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCc4ccccc4C3)[C@H]21.
What is the InChIKey of (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is IEMYMBOTWUPWFX-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N3O5/c1-35-22-12-11-20-24(25(22)36-2)28(34)31-21-10-6-5-9-19(21)27(33)30(26(20)31)16-23(32)29-14-13-17-7-3-4-8-18(17)15-29/h3-12,26H,13-16H2,1-2H3/t26-/m0/s1.
What are the key properties of (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 483.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 99990290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).