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

C25H26N4O3 — CID 102005126

IUPAC3-[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
SMILESCOc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)C[C@H]21
InChIInChI=1S/C25H26N4O3/c1-32-21-8-4-6-16-17(21)10-9-15-13-28(14-19(15)16)11-12-29-24(30)23-22(27-25(29)31)18-5-2-3-7-20(18)26-23/h2-8,15,19,26H,9-14H2,1H3,(H,27,31)/t15-,19+/m1/s1
InChIKeyWIRHRVAPDHCAEN-BEFAXECRSA-N
MW430.51 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 102005126) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID102005126
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[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
SMILESCOc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)C[C@H]21
InChIInChI=1S/C25H26N4O3/c1-32-21-8-4-6-16-17(21)10-9-15-13-28(14-19(15)16)11-12-29-24(30)23-22(27-25(29)31)18-5-2-3-7-20(18)26-23/h2-8,15,19,26H,9-14H2,1H3,(H,27,31)/t15-,19+/m1/s1
InChIKeyWIRHRVAPDHCAEN-BEFAXECRSA-N
XLogP2.84
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(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
3-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19001789
3-[3-[(3aR,9bR)-6-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 21308958
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 10597518
2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
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
3-[2-(diethylamino)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 15054195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is WIRHRVAPDHCAEN-BEFAXECRSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-32-21-8-4-6-16-17(21)10-9-15-13-28(14-19(15)16)11-12-29-24(30)23-22(27-25(29)31)18-5-2-3-7-20(18)26-23/h2-8,15,19,26H,9-14H2,1H3,(H,27,31)/t15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).