6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione

C27H33N3O5 — CID 19064799

IUPAC6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCCC3NCC4CCc5cccc(OC)c5C43)c(=O)c2cc1OC
InChIInChI=1S/C27H33N3O5/c1-33-21-9-6-7-16-10-11-17-15-28-19(24(17)25(16)21)8-4-5-12-30-26(31)18-13-22(34-2)23(35-3)14-20(18)29-27(30)32/h6-7,9,13-14,17,19,24,28H,4-5,8,10-12,15H2,1-3H3,(H,29,32)
InChIKeyZOORXEKBPLVANT-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.20
Rot. Bonds8

About 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione

6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione (PubChem CID 19064799) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione
PubChem CID19064799
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCCC3NCC4CCc5cccc(OC)c5C43)c(=O)c2cc1OC
InChIInChI=1S/C27H33N3O5/c1-33-21-9-6-7-16-10-11-17-15-28-19(24(17)25(16)21)8-4-5-12-30-26(31)18-13-22(34-2)23(35-3)14-20(18)29-27(30)32/h6-7,9,13-14,17,19,24,28H,4-5,8,10-12,15H2,1-3H3,(H,29,32)
InChIKeyZOORXEKBPLVANT-UHFFFAOYSA-N
XLogP3.20
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[2-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064861
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
CID 19064893
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
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
CID 22861385
N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
CID 18664465
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 22861395
6,7-dimethoxy-3-propyl-1H-quinazoline-2,4-dione
CID 94075074
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064930
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 19064817
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione (CID 19064799) is 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCCCC3NCC4CCc5cccc(OC)c5C43)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione?
The InChIKey is ZOORXEKBPLVANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-33-21-9-6-7-16-10-11-17-15-28-19(24(17)25(16)21)8-4-5-12-30-26(31)18-13-22(34-2)23(35-3)14-20(18)29-27(30)32/h6-7,9,13-14,17,19,24,28H,4-5,8,10-12,15H2,1-3H3,(H,29,32).
What are the key properties of 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione?
6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione has a molecular weight of 479.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[4-(9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)butyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19064799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).