1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine

C20H22N10O — CID 87432574

About 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine

1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine (PubChem CID 87432574) has the molecular formula C20H22N10O and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine
• PubChem CID: 87432574
• Molecular Formula: C20H22N10O
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.20
• IUPAC Name: 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine
• SMILES: CNc1nc2[nH]c(-c3cccc(C/N=C(\NC#N)NCCO)n3)cc2c2c1ncn2C
• InChI: InChI=1S/C20H22N10O/c1-22-19-16-17(30(2)11-26-16)13-8-15(28-18(13)29-19)14-5-3-4-12(27-14)9-24-20(25-10-21)23-6-7-31/h3-5,8,11,31H,6-7,9H2,1-2H3,(H2,22,28,29)(H2,23,24,25)
• InChIKey: NTWXDCYXIRJHBP-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 151.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine?

The IUPAC name of 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine (CID 87432574) is 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine is CNc1nc2[nH]c(-c3cccc(C/N=C(\NC#N)NCCO)n3)cc2c2c1ncn2C.

What is the InChIKey of 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine?

The InChIKey is NTWXDCYXIRJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N10O/c1-22-19-16-17(30(2)11-26-16)13-8-15(28-18(13)29-19)14-5-3-4-12(27-14)9-24-20(25-10-21)23-6-7-31/h3-5,8,11,31H,6-7,9H2,1-2H3,(H2,22,28,29)(H2,23,24,25).

What are the key properties of 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine?

1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine has a molecular weight of 418.47 g/mol, XLogP of 1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-(2-hydroxyethyl)-2-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]guanidine is sourced from PubChem (CID 87432574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).