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

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

3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 118250953) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)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-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID	118250953
Molecular Formula	C26H35N5O3
Molecular Weight	465.60 g/mol
Exact Mass	465.27
IUPAC Name	3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)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/CN(C)C)C3)c2)ccn1
InChI	InChI=1S/C26H35N5O3/c1-29(2)12-5-7-25(32)30-13-4-6-22(18-30)31(17-19-8-9-19)23-14-21(16-28-26(23)33)20-10-11-27-24(15-20)34-3/h5,7,10-11,14-16,19,22H,4,6,8-9,12-13,17-18H2,1-3H3,(H,28,33)/b7-5+
InChIKey	WGNUYVTUWHEHHZ-FNORWQNLSA-N
XLogP	2.77
TPSA	81.77 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)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-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 118250953) is 3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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/CN(C)C)C3)c2)ccn1.

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

The InChIKey is WGNUYVTUWHEHHZ-FNORWQNLSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-29(2)12-5-7-25(32)30-13-4-6-22(18-30)31(17-19-8-9-19)23-14-21(16-28-26(23)33)20-10-11-27-24(15-20)34-3/h5,7,10-11,14-16,19,22H,4,6,8-9,12-13,17-18H2,1-3H3,(H,28,33)/b7-5+.

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

3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 465.60 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 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-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).