2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile

C30H30N6O — CID 145213849

About 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile

2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile (PubChem CID 145213849) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile
• PubChem CID: 145213849
• Molecular Formula: C30H30N6O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile
• SMILES: CC1CCC2=C(C(C3CCCC3)=N1)C(c1ccc(-n3ccnc3-c3cccnc3)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C30H30N6O/c1-19-8-13-25-27(28(35-19)21-5-2-3-6-21)26(24(17-31)29(32)37-25)20-9-11-23(12-10-20)36-16-15-34-30(36)22-7-4-14-33-18-22/h4,7,9-12,14-16,18-19,21,26H,2-3,5-6,8,13,32H2,1H3
• InChIKey: ZMLYXQVDABNXLJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 102.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile?

The IUPAC name of 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile (CID 145213849) is 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile.

What is the SMILES notation for 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile?

The canonical SMILES for 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile is CC1CCC2=C(C(C3CCCC3)=N1)C(c1ccc(-n3ccnc3-c3cccnc3)cc1)C(C#N)=C(N)O2.

What is the InChIKey of 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile?

The InChIKey is ZMLYXQVDABNXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-19-8-13-25-27(28(35-19)21-5-2-3-6-21)26(24(17-31)29(32)37-25)20-9-11-23(12-10-20)36-16-15-34-30(36)22-7-4-14-33-18-22/h4,7,9-12,14-16,18-19,21,26H,2-3,5-6,8,13,32H2,1H3.

What are the key properties of 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile?

2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile has a molecular weight of 490.61 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-cyclopentyl-7-methyl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4,7,8,9-tetrahydropyrano[3,2-c]azepine-3-carbonitrile is sourced from PubChem (CID 145213849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).