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

C25H26N8O — CID 169316726

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

1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 169316726) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
• PubChem CID: 169316726
• Molecular Formula: C25H26N8O
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
• SMILES: CCn1c([C@H]2CCCN(C(=O)C3(C#N)CC3)C2)nc2c(N)nc3cc(-c4ccn[nH]4)ccc3c21
• InChI: InChI=1S/C25H26N8O/c1-2-33-21-17-6-5-15(18-7-10-28-31-18)12-19(17)29-22(27)20(21)30-23(33)16-4-3-11-32(13-16)24(34)25(14-26)8-9-25/h5-7,10,12,16H,2-4,8-9,11,13H2,1H3,(H2,27,29)(H,28,31)/t16-/m0/s1
• InChIKey: CGLAWRFUEZXQAD-INIZCTEOSA-N
• XLogP: 3.59
• TPSA: 129.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 169316726) is 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is CCn1c([C@H]2CCCN(C(=O)C3(C#N)CC3)C2)nc2c(N)nc3cc(-c4ccn[nH]4)ccc3c21.

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

The InChIKey is CGLAWRFUEZXQAD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N8O/c1-2-33-21-17-6-5-15(18-7-10-28-31-18)12-19(17)29-22(27)20(21)30-23(33)16-4-3-11-32(13-16)24(34)25(14-26)8-9-25/h5-7,10,12,16H,2-4,8-9,11,13H2,1H3,(H2,27,29)(H,28,31)/t16-/m0/s1.

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

1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169316726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).