[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium

C21H28N5O4+ — CID 135808583

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium (PubChem CID 135808583) has the molecular formula C21H28N5O4+ and a molecular weight of 414.49 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium.

Molecular Properties

• Compound Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium
• PubChem CID: 135808583
• Molecular Formula: C21H28N5O4+
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.21
• IUPAC Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium
• SMILES: CC[NH+](CC(=O)NC1(C#N)CCCC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H27N5O4/c1-4-26(12-19(27)25-21(13-22)7-5-6-8-21)11-18-23-15-10-17(30-3)16(29-2)9-14(15)20(28)24-18/h9-10H,4-8,11-12H2,1-3H3,(H,25,27)(H,23,24,28)/p+1
• InChIKey: XCCSFRBOISAZHA-UHFFFAOYSA-O
• XLogP: 0.30
• TPSA: 121.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium?

The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium (CID 135808583) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium.

What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium?

The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium is CC[NH+](CC(=O)NC1(C#N)CCCC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.

What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium?

The InChIKey is XCCSFRBOISAZHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O4/c1-4-26(12-19(27)25-21(13-22)7-5-6-8-21)11-18-23-15-10-17(30-3)16(29-2)9-14(15)20(28)24-18/h9-10H,4-8,11-12H2,1-3H3,(H,25,27)(H,23,24,28)/p+1.

What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium?

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium has a molecular weight of 414.49 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-ethylazanium is sourced from PubChem (CID 135808583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).