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

C23H25N3O3 — CID 18664475

IUPAC3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4ccccc4c3=O)[C@@H]21
InChIInChI=1S/C23H25N3O3/c1-29-20-8-4-6-16-15(20)10-9-14-13-24-19(21(14)16)11-12-26-22(27)17-5-2-3-7-18(17)25-23(26)28/h2-8,14,19,21,24H,9-13H2,1H3,(H,25,28)/t14-,19?,21+/m0/s1
InChIKeyBHTPJYRXYIKBDQ-XTAYQOGCSA-N
MW391.47 g/mol
LogP2.41
Rot. Bonds4

About 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

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 (PubChem CID 18664475) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID18664475
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4ccccc4c3=O)[C@@H]21
InChIInChI=1S/C23H25N3O3/c1-29-20-8-4-6-16-15(20)10-9-14-13-24-19(21(14)16)11-12-26-22(27)17-5-2-3-7-18(17)25-23(26)28/h2-8,14,19,21,24H,9-13H2,1H3,(H,25,28)/t14-,19?,21+/m0/s1
InChIKeyBHTPJYRXYIKBDQ-XTAYQOGCSA-N
XLogP2.41
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)[nH]c4ccccc4c3=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is BHTPJYRXYIKBDQ-XTAYQOGCSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-20-8-4-6-16-15(20)10-9-14-13-24-19(21(14)16)11-12-26-22(27)17-5-2-3-7-18(17)25-23(26)28/h2-8,14,19,21,24H,9-13H2,1H3,(H,25,28)/t14-,19?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18664475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).