3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene

C37H19N5 — CID 140799255

About 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene

3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 140799255) has the molecular formula C37H19N5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 140799255
• Molecular Formula: C37H19N5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: [C-]#[N+]c1nc2ccccc2nc1-n1c2ccccc2c2cc3c4ccccc4n4c5c6ccccc6ccc5c(c21)c34
• InChI: InChI=1S/C37H19N5/c1-38-36-37(40-29-15-7-6-14-28(29)39-36)42-31-17-9-5-13-24(31)27-20-26-23-12-4-8-16-30(23)41-33-22-11-3-2-10-21(22)18-19-25(33)32(34(26)41)35(27)42/h2-20H
• InChIKey: SKDONRSXAMGYDR-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 39.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 140799255) is 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene is [C-]#[N+]c1nc2ccccc2nc1-n1c2ccccc2c2cc3c4ccccc4n4c5c6ccccc6ccc5c(c21)c34.

What is the InChIKey of 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is SKDONRSXAMGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5/c1-38-36-37(40-29-15-7-6-14-28(29)39-36)42-31-17-9-5-13-24(31)27-20-26-23-12-4-8-16-30(23)41-33-22-11-3-2-10-21(22)18-19-25(33)32(34(26)41)35(27)42/h2-20H.

What are the key properties of 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 533.59 g/mol, XLogP of 9.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-isocyanoquinoxalin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 140799255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).