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

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

3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 123247401) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name	3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
PubChem CID	123247401
Molecular Formula	C26H35N5O3
Molecular Weight	465.60 g/mol
Exact Mass	465.27
IUPAC Name	3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
SMILES	COc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)C=CCNC(C)C)C3)c2)ccn1
InChI	InChI=1S/C26H35N5O3/c1-18(2)27-10-4-5-25(32)30-12-9-22(17-30)31(16-19-6-7-19)23-13-21(15-29-26(23)33)20-8-11-28-24(14-20)34-3/h4-5,8,11,13-15,18-19,22,27H,6-7,9-10,12,16-17H2,1-3H3,(H,29,33)
InChIKey	YOCKRVKXKBKWFI-UHFFFAOYSA-N
XLogP	2.82
TPSA	90.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	2.82
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-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?

The IUPAC name of 3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 123247401) is 3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.

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

The canonical SMILES for 3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(N(CC3CC3)C3CCN(C(=O)C=CCNC(C)C)C3)c2)ccn1.

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

The InChIKey is YOCKRVKXKBKWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-18(2)27-10-4-5-25(32)30-12-9-22(17-30)31(16-19-6-7-19)23-13-21(15-29-26(23)33)20-8-11-28-24(14-20)34-3/h4-5,8,11,13-15,18-19,22,27H,6-7,9-10,12,16-17H2,1-3H3,(H,29,33).

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

3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 465.60 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 123247401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).