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

C24H27N3O4 — CID 10740866

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-30-20-7-3-5-16-17(20)10-9-15-13-26(14-19(15)16)11-12-27-23(28)18-6-4-8-21(31-2)22(18)25-24(27)29/h3-8,15,19H,9-14H2,1-2H3,(H,25,29)/t15-,19+/m0/s1
InChIKeyKKPIEWMOXUDHDQ-HNAYVOBHSA-N
MW421.50 g/mol
LogP2.37
Rot. Bonds5

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-1H-quinazoline-2,4-dione (PubChem CID 10740866) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-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]-8-methoxy-1H-quinazoline-2,4-dione
PubChem CID10740866
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-30-20-7-3-5-16-17(20)10-9-15-13-26(14-19(15)16)11-12-27-23(28)18-6-4-8-21(31-2)22(18)25-24(27)29/h3-8,15,19H,9-14H2,1-2H3,(H,25,29)/t15-,19+/m0/s1
InChIKeyKKPIEWMOXUDHDQ-HNAYVOBHSA-N
XLogP2.37
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-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]-8-methoxy-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]-8-methoxy-1H-quinazoline-2,4-dione (CID 10740866) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-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]-8-methoxy-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]-8-methoxy-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=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]-8-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is KKPIEWMOXUDHDQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-20-7-3-5-16-17(20)10-9-15-13-26(14-19(15)16)11-12-27-23(28)18-6-4-8-21(31-2)22(18)25-24(27)29/h3-8,15,19H,9-14H2,1-2H3,(H,25,29)/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]-8-methoxy-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 421.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-8-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10740866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).