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

C25H29N3O3 — CID 10716964

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,8-dimethyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(C)cc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O3/c1-15-11-16(2)23-20(12-15)24(29)28(25(30)26-23)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-22(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
InChIKeyDZVKSRJUFFUHHJ-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]-6,8-dimethyl-1H-quinazoline-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,8-dimethyl-1H-quinazoline-2,4-dione (PubChem CID 10716964) 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]-6,8-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]-6,8-dimethyl-1H-quinazoline-2,4-dione
PubChem CID10716964
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]-6,8-dimethyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(C)cc4c3=O)C[C@@H]21
InChIInChI=1S/C25H29N3O3/c1-15-11-16(2)23-20(12-15)24(29)28(25(30)26-23)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-22(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
InChIKeyDZVKSRJUFFUHHJ-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]-6,8-dimethyl-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]-6,8-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]-6,8-dimethyl-1H-quinazoline-2,4-dione (CID 10716964) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,8-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]-6,8-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]-6,8-dimethyl-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(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]-6,8-dimethyl-1H-quinazoline-2,4-dione?
The InChIKey is DZVKSRJUFFUHHJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15-11-16(2)23-20(12-15)24(29)28(25(30)26-23)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-22(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]-6,8-dimethyl-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,8-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]-6,8-dimethyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10716964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).