4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

C22H18N2O5 — CID 134505202

IUPAC4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESCOc1cc2c(=O)n3c4cc(OC)c(OC)cc4c4ccnc(c2cc1OC)c43
InChIInChI=1S/C22H18N2O5/c1-26-16-7-12-11-5-6-23-20-13-8-17(27-2)18(28-3)9-14(13)22(25)24(21(11)20)15(12)10-19(16)29-4/h5-10H,1-4H3
InChIKeyWBVNHVHJTWXGRC-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.63
Rot. Bonds4

About 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 134505202) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID134505202
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESCOc1cc2c(=O)n3c4cc(OC)c(OC)cc4c4ccnc(c2cc1OC)c43
InChIInChI=1S/C22H18N2O5/c1-26-16-7-12-11-5-6-23-20-13-8-17(27-2)18(28-3)9-14(13)22(25)24(21(11)20)15(12)10-19(16)29-4/h5-10H,1-4H3
InChIKeyWBVNHVHJTWXGRC-UHFFFAOYSA-N
XLogP3.63
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (CID 134505202) is 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is COc1cc2c(=O)n3c4cc(OC)c(OC)cc4c4ccnc(c2cc1OC)c43.
What is the InChIKey of 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is WBVNHVHJTWXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-26-16-7-12-11-5-6-23-20-13-8-17(27-2)18(28-3)9-14(13)22(25)24(21(11)20)15(12)10-19(16)29-4/h5-10H,1-4H3.
What are the key properties of 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 390.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,15,16-tetramethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 134505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).