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

C23H24N4O5 — CID 10503057

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21
InChIInChI=1S/C23H24N4O5/c1-32-21-4-2-3-16-17(21)7-5-14-12-25(13-19(14)16)9-10-26-22(28)18-8-6-15(27(30)31)11-20(18)24-23(26)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,24,29)/t14-,19+/m0/s1
InChIKeyDQSYTGKEJVGVLB-IFXJQAMLSA-N
MW436.47 g/mol
LogP2.27
Rot. Bonds5

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-1H-quinazoline-2,4-dione (PubChem CID 10503057) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-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]-7-nitro-1H-quinazoline-2,4-dione
PubChem CID10503057
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21
InChIInChI=1S/C23H24N4O5/c1-32-21-4-2-3-16-17(21)7-5-14-12-25(13-19(14)16)9-10-26-22(28)18-8-6-15(27(30)31)11-20(18)24-23(26)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,24,29)/t14-,19+/m0/s1
InChIKeyDQSYTGKEJVGVLB-IFXJQAMLSA-N
XLogP2.27
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-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]-7-nitro-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]-7-nitro-1H-quinazoline-2,4-dione (CID 10503057) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-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]-7-nitro-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]-7-nitro-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=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]-7-nitro-1H-quinazoline-2,4-dione?
The InChIKey is DQSYTGKEJVGVLB-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-32-21-4-2-3-16-17(21)7-5-14-12-25(13-19(14)16)9-10-26-22(28)18-8-6-15(27(30)31)11-20(18)24-23(26)29/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,24,29)/t14-,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]-7-nitro-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-7-nitro-1H-quinazoline-2,4-dione has a molecular weight of 436.47 g/mol, XLogP of 2.27, 5 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]-7-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10503057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).