N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

C28H40N4O4 — CID 67048716

About N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67048716) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67048716
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](C4CC4)[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C28H40N4O4/c1-28(2,3)15-22(27(35)32-16-21(18-5-6-18)25-24(32)23(33)17-36-25)29-26(34)19-7-9-20(10-8-19)31-13-11-30(4)12-14-31/h7-10,18,21-22,24-25H,5-6,11-17H2,1-4H3,(H,29,34)/t21-,22?,24-,25-/m1/s1
• InChIKey: LBEQEDOIVBGUQZ-RBNKSAMMSA-N
• XLogP: 2.18
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67048716) is N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](C4CC4)[C@H]4OCC(=O)[C@H]43)cc2)CC1.

What is the InChIKey of N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is LBEQEDOIVBGUQZ-RBNKSAMMSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-28(2,3)15-22(27(35)32-16-21(18-5-6-18)25-24(32)23(33)17-36-25)29-26(34)19-7-9-20(10-8-19)31-13-11-30(4)12-14-31/h7-10,18,21-22,24-25H,5-6,11-17H2,1-4H3,(H,29,34)/t21-,22?,24-,25-/m1/s1.

What are the key properties of N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 496.65 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).