4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide

C28H36N6O2 — CID 67774475

About 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide

4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide (PubChem CID 67774475) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide
• PubChem CID: 67774475
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)c1
• InChI: InChI=1S/C28H36N6O2/c1-18-4-2-5-22(16-18)33-28(36)34-14-11-20(12-15-34)25(27(29)35)32-21-9-7-19(8-10-21)23-17-31-24-6-3-13-30-26(23)24/h2-6,13,16-17,19-21,25,31-32H,7-12,14-15H2,1H3,(H2,29,35)(H,33,36)
• InChIKey: LGICKRCRPZXESW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 116.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide (CID 67774475) is 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)c1.

What is the InChIKey of 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The InChIKey is LGICKRCRPZXESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-18-4-2-5-22(16-18)33-28(36)34-14-11-20(12-15-34)25(27(29)35)32-21-9-7-19(8-10-21)23-17-31-24-6-3-13-30-26(23)24/h2-6,13,16-17,19-21,25,31-32H,7-12,14-15H2,1H3,(H2,29,35)(H,33,36).

What are the key properties of 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide?

4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-2-oxo-1-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]ethyl]-N-(3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67774475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).