3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione

C25H29N3O5 — CID 10789770

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyKQQGSWIVATVKRC-HNAYVOBHSA-N
MW451.52 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 10789770) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID10789770
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyKQQGSWIVATVKRC-HNAYVOBHSA-N
XLogP2.38
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10456471
6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1-methyl-1H-quinazoline-2,4-dione
CID 10606670
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid methyl ester
CID 10647175
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7,8-dimethyl-1H-quinazoline-2,4-dione
CID 10716965
8-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10740866
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10763038
7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10812130
2-[6,7-Dimethoxy-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4-tetrahydroquinazolin-1-YL]-N-phenylacetamide
CID 15989492
9,10-Dimethoxy-6-phenyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 659111
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)-N-(2-phenylethyl)acetamide
CID 9550541
6,7-Dimethoxy-3-[6-oxo-6-(4-phenyl-1,2,3,6-tetrahydropyridin-1-YL)hexyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 9551454
2-Amino-4,5-dimethoxy-N-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-benzamide
CID 10526419

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione (CID 10789770) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is KQQGSWIVATVKRC-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 451.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7,8-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10789770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).