N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C30H31N5O5 — CID 118465430

About N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 118465430) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 118465430
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• SMILES: COc1ccc(-c2ccc(Oc3cc(C(=O)N[C@H]4CC(=O)N(C5CC5)C4)ccc3CN3CCCC3=O)cc2)nn1
• InChI: InChI=1S/C30H31N5O5/c1-39-27-13-12-25(32-33-27)19-6-10-24(11-7-19)40-26-15-20(4-5-21(26)17-34-14-2-3-28(34)36)30(38)31-22-16-29(37)35(18-22)23-8-9-23/h4-7,10-13,15,22-23H,2-3,8-9,14,16-18H2,1H3,(H,31,38)/t22-/m0/s1
• InChIKey: PJLRWMRKWBESGC-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 118465430) is N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is COc1ccc(-c2ccc(Oc3cc(C(=O)N[C@H]4CC(=O)N(C5CC5)C4)ccc3CN3CCCC3=O)cc2)nn1.

What is the InChIKey of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is PJLRWMRKWBESGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-39-27-13-12-25(32-33-27)19-6-10-24(11-7-19)40-26-15-20(4-5-21(26)17-34-14-2-3-28(34)36)30(38)31-22-16-29(37)35(18-22)23-8-9-23/h4-7,10-13,15,22-23H,2-3,8-9,14,16-18H2,1H3,(H,31,38)/t22-/m0/s1.

What are the key properties of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 541.61 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 118465430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).