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

C27H37N5O3 — CID 118251096

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

3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 118251096) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
• PubChem CID: 118251096
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
• SMILES: COc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCCN(C(=O)/C=C/CNC(C)C)C3)c2)ccn1
• InChI: InChI=1S/C27H37N5O3/c1-19(2)28-11-4-7-26(33)31-13-5-6-23(18-31)32(17-20-8-9-20)24-14-22(16-30-27(24)34)21-10-12-29-25(15-21)35-3/h4,7,10,12,14-16,19-20,23,28H,5-6,8-9,11,13,17-18H2,1-3H3,(H,30,34)/b7-4+
• InChIKey: VCWFFKFAAZCFQM-QPJJXVBHSA-N
• XLogP: 3.21
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.21
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-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 118251096) is 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

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

The canonical SMILES for 3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCCN(C(=O)/C=C/CNC(C)C)C3)c2)ccn1.

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

The InChIKey is VCWFFKFAAZCFQM-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-19(2)28-11-4-7-26(33)31-13-5-6-23(18-31)32(17-20-8-9-20)24-14-22(16-30-27(24)34)21-10-12-29-25(15-21)35-3/h4,7,10,12,14-16,19-20,23,28H,5-6,8-9,11,13,17-18H2,1-3H3,(H,30,34)/b7-4+.

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

3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 479.63 g/mol, XLogP of 3.21, 10 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-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).