2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile

C32H27N5O6S — CID 19057952

About 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 19057952) has the molecular formula C32H27N5O6S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile
• PubChem CID: 19057952
• Molecular Formula: C32H27N5O6S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.17
• IUPAC Name: 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile
• SMILES: COc1cc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)cc(OC)c1OC
• InChI: InChI=1S/C32H27N5O6S/c1-41-24-12-17(13-25(42-2)29(24)43-3)4-11-23(38)18-7-9-20(10-8-18)37-27(39)14-26(32(37)40)44-31-22(16-34)28(19-5-6-19)21(15-33)30(35)36-31/h4,7-13,19,26H,5-6,14H2,1-3H3,(H2,35,36)/b11-4+
• InChIKey: GCXSKTGGXNRKQT-NYYWCZLTSA-N
• XLogP: 4.63
• TPSA: 168.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile (CID 19057952) is 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile is COc1cc(/C=C/C(=O)c2ccc(N3C(=O)CC(Sc4nc(N)c(C#N)c(C5CC5)c4C#N)C3=O)cc2)cc(OC)c1OC.

What is the InChIKey of 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile?

The InChIKey is GCXSKTGGXNRKQT-NYYWCZLTSA-N. The full InChI is InChI=1S/C32H27N5O6S/c1-41-24-12-17(13-25(42-2)29(24)43-3)4-11-23(38)18-7-9-20(10-8-18)37-27(39)14-26(32(37)40)44-31-22(16-34)28(19-5-6-19)21(15-33)30(35)36-31/h4,7-13,19,26H,5-6,14H2,1-3H3,(H2,35,36)/b11-4+.

What are the key properties of 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile?

2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 609.66 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-cyclopropyl-6-[2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 19057952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).