1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C69H39N9O3 — CID 158863103

About 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 158863103) has the molecular formula C69H39N9O3 and a molecular weight of 1042.13 g/mol. Its IUPAC name is 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 158863103
• Molecular Formula: C69H39N9O3
• Molecular Weight: 1042.13 g/mol
• Exact Mass: 1041.32
• IUPAC Name: 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: O=C(O)c1cc2c3ccccc3n3c4ccccc4c(=O)c(n1)c23.c1ccc2c(c1)c1cccc3c4cccnc4n2c13.c1ccc2c(c1)c1cccc3c4nccnc4n2c13.c1ccc2c(c1)c1cncc3c4ccccc4n2c13
• InChI: InChI=1S/C19H10N2O3.2C17H10N2.C16H9N3/c22-18-11-6-2-4-8-15(11)21-14-7-3-1-5-10(14)12-9-13(19(23)24)20-16(18)17(12)21;1-3-7-15-11(5-1)13-9-18-10-14-12-6-2-4-8-16(12)19(15)17(13)14;1-2-9-15-11(5-1)12-6-3-7-13-14-8-4-10-18-17(14)19(15)16(12)13;1-2-7-13-10(4-1)11-5-3-6-12-14-16(18-9-8-17-14)19(13)15(11)12/h1-9H,(H,23,24);2*1-10H;1-9H
• InChIKey: JAWUTXVIDPWWIC-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 136.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.13
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 158863103) is 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is O=C(O)c1cc2c3ccccc3n3c4ccccc4c(=O)c(n1)c23.c1ccc2c(c1)c1cccc3c4cccnc4n2c13.c1ccc2c(c1)c1cccc3c4nccnc4n2c13.c1ccc2c(c1)c1cncc3c4ccccc4n2c13.

What is the InChIKey of 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The InChIKey is JAWUTXVIDPWWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O3.2C17H10N2.C16H9N3/c22-18-11-6-2-4-8-15(11)21-14-7-3-1-5-10(14)12-9-13(19(23)24)20-16(18)17(12)21;1-3-7-15-11(5-1)13-9-18-10-14-12-6-2-4-8-16(12)19(15)17(13)14;1-2-9-15-11(5-1)12-6-3-7-13-14-8-4-10-18-17(14)19(15)16(12)13;1-2-7-13-10(4-1)11-5-3-6-12-14-16(18-9-8-17-14)19(13)15(11)12/h1-9H,(H,23,24);2*1-10H;1-9H.

What are the key properties of 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 1042.13 g/mol, XLogP of 15.38, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;1,10-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;13-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-10-carboxylic acid;1,3,6-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 158863103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).