3-[2-(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 10765077

IUPAC3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21
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)
InChIKeyWIRHRVAPDHCAEN-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.84
Rot. Bonds4

About 3-[2-(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-(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 10765077) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[2-(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-(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 CID10765077
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21
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)
InChIKeyWIRHRVAPDHCAEN-UHFFFAOYSA-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-(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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(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-(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 10765077) is 3-[2-(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-(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-(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 COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC21.
What is the InChIKey of 3-[2-(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-UHFFFAOYSA-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).
What are the key properties of 3-[2-(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-(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-(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 10765077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).