3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

C26H36N6O2 — CID 118251228

About 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118251228) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 118251228
• Molecular Formula: C26H36N6O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.29
• IUPAC Name: 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• SMILES: CNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ccn1
• InChI: InChI=1S/C26H36N6O2/c1-27-24-16-20(8-11-28-24)21-15-23(26(34)29-17-21)32(18-19-6-7-19)22-9-13-31(14-10-22)25(33)5-4-12-30(2)3/h4-5,8,11,15-17,19,22H,6-7,9-10,12-14,18H2,1-3H3,(H,27,28)(H,29,34)/b5-4+
• InChIKey: FVHAGNRDIOAXAY-SNAWJCMRSA-N
• XLogP: 2.80
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118251228) is 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ccn1.

What is the InChIKey of 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The InChIKey is FVHAGNRDIOAXAY-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-27-24-16-20(8-11-28-24)21-15-23(26(34)29-17-21)32(18-19-6-7-19)22-9-13-31(14-10-22)25(33)5-4-12-30(2)3/h4-5,8,11,15-17,19,22H,6-7,9-10,12-14,18H2,1-3H3,(H,27,28)(H,29,34)/b5-4+.

What are the key properties of 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 464.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118251228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).