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

C24H32N6O2 — CID 118251046

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

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118251046) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 118251046
• Molecular Formula: C24H32N6O2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.26
• IUPAC Name: 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• SMILES: CNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)[C@H]3CCCN(C(=O)/C=C/CN)C3)c2)ccn1
• InChI: InChI=1S/C24H32N6O2/c1-26-22-13-18(8-10-27-22)19-12-21(24(32)28-14-19)30(15-17-6-7-17)20-4-3-11-29(16-20)23(31)5-2-9-25/h2,5,8,10,12-14,17,20H,3-4,6-7,9,11,15-16,25H2,1H3,(H,26,27)(H,28,32)/b5-2+/t20-/m0/s1
• InChIKey: RLMKVWBCCDDVCU-BFJGLSHQSA-N
• XLogP: 2.20
• TPSA: 107.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
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-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The IUPAC name of 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118251046) is 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)[C@H]3CCCN(C(=O)/C=C/CN)C3)c2)ccn1.

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

The InChIKey is RLMKVWBCCDDVCU-BFJGLSHQSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-26-22-13-18(8-10-27-22)19-12-21(24(32)28-14-19)30(15-17-6-7-17)20-4-3-11-29(16-20)23(31)5-2-9-25/h2,5,8,10,12-14,17,20H,3-4,6-7,9,11,15-16,25H2,1H3,(H,26,27)(H,28,32)/b5-2+/t20-/m0/s1.

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

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 436.56 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118251046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).