N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide

C29H27N5O5 — CID 46147621

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide (PubChem CID 46147621) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide
• PubChem CID: 46147621
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide
• SMILES: O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
• InChI: InChI=1S/C29H27N5O5/c35-28(33-14-12-32(13-15-33)27-11-9-23(30-31-27)22-5-2-1-3-6-22)19-34(29(36)25-7-4-16-37-25)18-21-8-10-24-26(17-21)39-20-38-24/h1-11,16-17H,12-15,18-20H2
• InChIKey: OWLRPBZSTZZQAT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 101.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide (CID 46147621) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide is O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccco1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide?

The InChIKey is OWLRPBZSTZZQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c35-28(33-14-12-32(13-15-33)27-11-9-23(30-31-27)22-5-2-1-3-6-22)19-34(29(36)25-7-4-16-37-25)18-21-8-10-24-26(17-21)39-20-38-24/h1-11,16-17H,12-15,18-20H2.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 46147621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).