2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile

C36H20N6 — CID 134403677

About 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile

2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile (PubChem CID 134403677) has the molecular formula C36H20N6 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile
• PubChem CID: 134403677
• Molecular Formula: C36H20N6
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile
• SMILES: N#Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2c1NCC=C2
• InChI: InChI=1S/C36H20N6/c37-19-28-33-27(12-7-15-38-33)39-36(40-28)42-30-14-6-4-11-23(30)25-18-24-22-10-3-5-13-29(22)41-31-17-21-9-2-1-8-20(21)16-26(31)32(34(24)41)35(25)42/h1-14,16-18,38H,15H2
• InChIKey: LGQNLKCVKHDXQA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 70.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile?

The IUPAC name of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile (CID 134403677) is 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile is N#Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2c1NCC=C2.

What is the InChIKey of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile?

The InChIKey is LGQNLKCVKHDXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6/c37-19-28-33-27(12-7-15-38-33)39-36(40-28)42-30-14-6-4-11-23(30)25-18-24-22-10-3-5-13-29(22)41-31-17-21-9-2-1-8-20(21)16-26(31)32(34(24)41)35(25)42/h1-14,16-18,38H,15H2.

What are the key properties of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile?

2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile has a molecular weight of 536.60 g/mol, XLogP of 8.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-5,6-dihydropyrido[3,2-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 134403677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).