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

C25H29N3O5 — CID 10456471

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIInChI=1S/C25H29N3O5/c1-31-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)9-10-28-24(29)18-11-22(32-2)23(33-3)12-20(18)26-25(28)30/h4-6,11-12,15,19H,7-10,13-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyIATJRNATRBECGI-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]-6,7-dimethoxy-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-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 10456471) 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]-6,7-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]-6,7-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID10456471
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]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIInChI=1S/C25H29N3O5/c1-31-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)9-10-28-24(29)18-11-22(32-2)23(33-3)12-20(18)26-25(28)30/h4-6,11-12,15,19H,7-10,13-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyIATJRNATRBECGI-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]-6,7-dimethoxy-1H-quinazoline-2,4-dione with MolForge

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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-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]-6,7-dimethoxy-1H-quinazoline-2,4-dione (CID 10456471) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-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]-6,7-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]-6,7-dimethoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC.
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-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is IATJRNATRBECGI-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-31-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)9-10-28-24(29)18-11-22(32-2)23(33-3)12-20(18)26-25(28)30/h4-6,11-12,15,19H,7-10,13-14H2,1-3H3,(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]-6,7-dimethoxy-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-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]-6,7-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).