(E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide

C29H35N5O4 — CID 71137191

About (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide

(E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide (PubChem CID 71137191) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide
• PubChem CID: 71137191
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1cccc(COc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1
• InChI: InChI=1S/C29H35N5O4/c1-4-6-26(35)31-24-8-5-7-21(15-24)19-38-25-16-23(17-30)29(32-28(25)22-9-10-22)33-12-13-34(20(2)18-33)27(36)11-14-37-3/h4-8,15-16,20,22H,9-14,18-19H2,1-3H3,(H,31,35)/b6-4+/t20-/m1/s1
• InChIKey: MAZAWIUECCAMDE-PEAOBZDDSA-N
• XLogP: 4.00
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide (CID 71137191) is (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(COc2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)c1.

What is the InChIKey of (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide?

The InChIKey is MAZAWIUECCAMDE-PEAOBZDDSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-4-6-26(35)31-24-8-5-7-21(15-24)19-38-25-16-23(17-30)29(32-28(25)22-9-10-22)33-12-13-34(20(2)18-33)27(36)11-14-37-3/h4-8,15-16,20,22H,9-14,18-19H2,1-3H3,(H,31,35)/b6-4+/t20-/m1/s1.

What are the key properties of (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide?

(E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide has a molecular weight of 517.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]oxymethyl]phenyl]but-2-enamide is sourced from PubChem (CID 71137191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).