2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile

C36H18N6 — CID 130266083

About 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile

2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 130266083) has the molecular formula C36H18N6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile
• PubChem CID: 130266083
• Molecular Formula: C36H18N6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile
• SMILES: N#Cc1nc(-n2c3cc4ccccc4cc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)nc2ncccc12
• InChI: InChI=1S/C36H18N6/c37-19-28-23-12-7-15-38-35(23)40-36(39-28)42-31-17-21-9-2-1-8-20(21)16-25(31)27-18-26-22-10-3-5-13-29(22)41-30-14-6-4-11-24(30)32(33(26)41)34(27)42/h1-18H
• InChIKey: JUPRFEISUAWOHF-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 71.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile?

The IUPAC name of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile (CID 130266083) is 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile is N#Cc1nc(-n2c3cc4ccccc4cc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)nc2ncccc12.

What is the InChIKey of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile?

The InChIKey is JUPRFEISUAWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N6/c37-19-28-23-12-7-15-38-35(23)40-36(39-28)42-31-17-21-9-2-1-8-20(21)16-25(31)27-18-26-22-10-3-5-13-29(22)41-30-14-6-4-11-24(30)32(33(26)41)34(27)42/h1-18H.

What are the key properties of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile?

2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 534.58 g/mol, XLogP of 8.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)pyrido[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 130266083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).