1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile

C25H26N8O — CID 169316689

About 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile

1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 169316689) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile
• PubChem CID: 169316689
• Molecular Formula: C25H26N8O
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile
• SMILES: N#CC1(C(=O)N2CCC[C@H](c3nc4c([nH]3)c(N)nc3cc(-c5ccn[nH]5)ccc34)C2)CCCC1
• InChI: InChI=1S/C25H26N8O/c26-14-25(8-1-2-9-25)24(34)33-11-3-4-16(13-33)23-30-20-17-6-5-15(18-7-10-28-32-18)12-19(17)29-22(27)21(20)31-23/h5-7,10,12,16H,1-4,8-9,11,13H2,(H2,27,29)(H,28,32)(H,30,31)/t16-/m0/s1
• InChIKey: VFHKUXJJSICGJW-INIZCTEOSA-N
• XLogP: 3.87
• TPSA: 140.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile?

The IUPAC name of 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile (CID 169316689) is 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile.

What is the SMILES notation for 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile?

The canonical SMILES for 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile is N#CC1(C(=O)N2CCC[C@H](c3nc4c([nH]3)c(N)nc3cc(-c5ccn[nH]5)ccc34)C2)CCCC1.

What is the InChIKey of 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile?

The InChIKey is VFHKUXJJSICGJW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N8O/c26-14-25(8-1-2-9-25)24(34)33-11-3-4-16(13-33)23-30-20-17-6-5-15(18-7-10-28-32-18)12-19(17)29-22(27)21(20)31-23/h5-7,10,12,16H,1-4,8-9,11,13H2,(H2,27,29)(H,28,32)(H,30,31)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile?

1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 169316689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).