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

IUPAC3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ccn1
InChIInChI=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+
InChIKeyFVHAGNRDIOAXAY-SNAWJCMRSA-N
MW464.61 g/mol
LogP2.80
Rot. Bonds9

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 Name3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
PubChem CID118251228
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ccn1
InChIInChI=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+
InChIKeyFVHAGNRDIOAXAY-SNAWJCMRSA-N
XLogP2.80
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).