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

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

3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 118251350) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name	3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID	118251350
Molecular Formula	C24H31N5O3
Molecular Weight	437.54 g/mol
Exact Mass	437.24
IUPAC Name	3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILES	CNC/C=C/C(=O)N1CC[C@@H](N(CC2CC2)c2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1
InChI	InChI=1S/C24H31N5O3/c1-25-9-3-4-23(30)28-11-8-20(16-28)29(15-17-5-6-17)21-12-19(14-27-24(21)31)18-7-10-26-22(13-18)32-2/h3-4,7,10,12-14,17,20,25H,5-6,8-9,11,15-16H2,1-2H3,(H,27,31)/b4-3+/t20-/m1/s1
InChIKey	ZNMJTXPOAOHLFW-WUUFJKRQSA-N
XLogP	2.04
TPSA	90.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
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-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 118251350) is 3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

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

The canonical SMILES for 3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is CNC/C=C/C(=O)N1CC[C@@H](N(CC2CC2)c2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1.

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

The InChIKey is ZNMJTXPOAOHLFW-WUUFJKRQSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-25-9-3-4-23(30)28-11-8-20(16-28)29(15-17-5-6-17)21-12-19(14-27-24(21)31)18-7-10-26-22(13-18)32-2/h3-4,7,10,12-14,17,20,25H,5-6,8-9,11,15-16H2,1-2H3,(H,27,31)/b4-3+/t20-/m1/s1.

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

3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 437.54 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118251350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).