17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

C34H23N3O2 — CID 164984799

About 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (PubChem CID 164984799) has the molecular formula C34H23N3O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
• PubChem CID: 164984799
• Molecular Formula: C34H23N3O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.18
• IUPAC Name: 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
• SMILES: [C-]#[N+]c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccc(N(c5cccc6ccccc56)C(C)C)cc4n2c13
• InChI: InChI=1S/C34H23N3O2/c1-20(2)36(29-13-6-9-21-8-4-5-10-24(21)29)23-15-16-25-31(19-23)37-30-17-14-22(35-3)18-28(30)34(39)27-12-7-11-26(32(27)37)33(25)38/h4-20H,1-2H3
• InChIKey: IIILVMHJQQUMGH-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 46.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The IUPAC name of 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (CID 164984799) is 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.

What is the SMILES notation for 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The canonical SMILES for 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is [C-]#[N+]c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccc(N(c5cccc6ccccc56)C(C)C)cc4n2c13.

What is the InChIKey of 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The InChIKey is IIILVMHJQQUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O2/c1-20(2)36(29-13-6-9-21-8-4-5-10-24(21)29)23-15-16-25-31(19-23)37-30-17-14-22(35-3)18-28(30)34(39)27-12-7-11-26(32(27)37)33(25)38/h4-20H,1-2H3.

What are the key properties of 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione has a molecular weight of 505.58 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-isocyano-4-[naphthalen-1-yl(propan-2-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 164984799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).