ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

C22H31N5O3 — CID 95112604

About ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (PubChem CID 95112604) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
• PubChem CID: 95112604
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1(NC(=O)N2CC[C@@H](c3nc4ccncc4n3C)C2)CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-3-30-19(28)13-22(9-5-4-6-10-22)25-21(29)27-12-8-16(15-27)20-24-17-7-11-23-14-18(17)26(20)2/h7,11,14,16H,3-6,8-10,12-13,15H2,1-2H3,(H,25,29)/t16-/m1/s1
• InChIKey: FSEFCXHZEOXPDF-MRXNPFEDSA-N
• XLogP: 3.12
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (CID 95112604) is ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CC[C@@H](c3nc4ccncc4n3C)C2)CCCCC1.

What is the InChIKey of ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?

The InChIKey is FSEFCXHZEOXPDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-30-19(28)13-22(9-5-4-6-10-22)25-21(29)27-12-8-16(15-27)20-24-17-7-11-23-14-18(17)26(20)2/h7,11,14,16H,3-6,8-10,12-13,15H2,1-2H3,(H,25,29)/t16-/m1/s1.

What are the key properties of ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?

ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 413.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[[(3R)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 95112604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).