N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid

C28H35ClN6O4 — CID 121293234

About N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid

N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid (PubChem CID 121293234) has the molecular formula C28H35ClN6O4 and a molecular weight of 555.08 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid
• PubChem CID: 121293234
• Molecular Formula: C28H35ClN6O4
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid
• SMILES: NC(=O)CN1CCC(CNC(=O)N2CCC(c3cn(-c4ccc(Cl)cc4)c4cnccc34)CC2)CC1.O=CO
• InChI: InChI=1S/C27H33ClN6O2.CH2O2/c28-21-1-3-22(4-2-21)34-17-24(23-5-10-30-16-25(23)34)20-8-13-33(14-9-20)27(36)31-15-19-6-11-32(12-7-19)18-26(29)35;2-1-3/h1-5,10,16-17,19-20H,6-9,11-15,18H2,(H2,29,35)(H,31,36);1H,(H,2,3)
• InChIKey: JBZZHLVZXLCNFU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 133.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid?

The IUPAC name of N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid (CID 121293234) is N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid.

What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid?

The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid is NC(=O)CN1CCC(CNC(=O)N2CCC(c3cn(-c4ccc(Cl)cc4)c4cnccc34)CC2)CC1.O=CO.

What is the InChIKey of N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid?

The InChIKey is JBZZHLVZXLCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2.CH2O2/c28-21-1-3-22(4-2-21)34-17-24(23-5-10-30-16-25(23)34)20-8-13-33(14-9-20)27(36)31-15-19-6-11-32(12-7-19)18-26(29)35;2-1-3/h1-5,10,16-17,19-20H,6-9,11-15,18H2,(H2,29,35)(H,31,36);1H,(H,2,3).

What are the key properties of N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid?

N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid has a molecular weight of 555.08 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxamide;formic acid is sourced from PubChem (CID 121293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).