2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C29H37ClN4O4 — CID 91162408

About 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 91162408) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 91162408
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CC1CCC2C(OCC(NC(=O)c3cccnc3Oc3ccc(Cl)cc3)C(=O)N3CCN(C)CC3)CC12C
• InChI: InChI=1S/C29H37ClN4O4/c1-19-6-11-23-25(17-29(19,23)2)37-18-24(28(36)34-15-13-33(3)14-16-34)32-26(35)22-5-4-12-31-27(22)38-21-9-7-20(30)8-10-21/h4-5,7-10,12,19,23-25H,6,11,13-18H2,1-3H3,(H,32,35)
• InChIKey: VKVNVMBAWJCHTF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 91162408) is 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is CC1CCC2C(OCC(NC(=O)c3cccnc3Oc3ccc(Cl)cc3)C(=O)N3CCN(C)CC3)CC12C.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is VKVNVMBAWJCHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-19-6-11-23-25(17-29(19,23)2)37-18-24(28(36)34-15-13-33(3)14-16-34)32-26(35)22-5-4-12-31-27(22)38-21-9-7-20(30)8-10-21/h4-5,7-10,12,19,23-25H,6,11,13-18H2,1-3H3,(H,32,35).

What are the key properties of 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 541.09 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[(1,2-dimethyl-6-bicyclo[3.2.0]heptanyl)oxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 91162408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).