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

C25H29N3O3 — CID 10606657

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O3/c1-15-11-20-22(12-16(15)2)26-25(30)28(24(20)29)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-23(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
InChIKeyCLIPGTAXZKATAJ-LAUBAEHRSA-N
MW419.53 g/mol
LogP2.98
Rot. Bonds4

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione (PubChem CID 10606657) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-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]-6,7-dimethyl-1H-quinazoline-2,4-dione
PubChem CID10606657
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O3/c1-15-11-20-22(12-16(15)2)26-25(30)28(24(20)29)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-23(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
InChIKeyCLIPGTAXZKATAJ-LAUBAEHRSA-N
XLogP2.98
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 102005126
3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 10502807
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10718317
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
3-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 19001898
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
CID 22861385
3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10648541
methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
CID 19064893
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindol-3-yl]ethyl]-6-methoxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 54030897

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]-6,7-dimethyl-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]-6,7-dimethyl-1H-quinazoline-2,4-dione (CID 10606657) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-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]-6,7-dimethyl-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]-6,7-dimethyl-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=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]-6,7-dimethyl-1H-quinazoline-2,4-dione?
The InChIKey is CLIPGTAXZKATAJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15-11-20-22(12-16(15)2)26-25(30)28(24(20)29)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-23(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/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]-6,7-dimethyl-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione has a molecular weight of 419.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6,7-dimethyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).