2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide

C29H39N5O5S — CID 3530762

IUPAC2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C
InChIInChI=1S/C29H39N5O5S/c1-4-38-15-7-10-31-29(35)25(21-30)19-24-18-22(2)34(23(24)3)28-20-26(8-9-27(28)32-11-5-6-12-32)40(36,37)33-13-16-39-17-14-33/h8-9,18-20H,4-7,10-17H2,1-3H3,(H,31,35)
InChIKeyXVGZBDLFTJOMLG-UHFFFAOYSA-N
MW569.73 g/mol
LogP3.17
Rot. Bonds11

About 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 3530762) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID3530762
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C
InChIInChI=1S/C29H39N5O5S/c1-4-38-15-7-10-31-29(35)25(21-30)19-24-18-22(2)34(23(24)3)28-20-26(8-9-27(28)32-11-5-6-12-32)40(36,37)33-13-16-39-17-14-33/h8-9,18-20H,4-7,10-17H2,1-3H3,(H,31,35)
InChIKeyXVGZBDLFTJOMLG-UHFFFAOYSA-N
XLogP3.17
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
CID 2325893
1-[(E)-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 167781824
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-phenylmethanimine
CID 23969025
1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 23931862
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
3-ethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 56502010
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
2-ethoxyethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55355273
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide (CID 3530762) is 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is XVGZBDLFTJOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-4-38-15-7-10-31-29(35)25(21-30)19-24-18-22(2)34(23(24)3)28-20-26(8-9-27(28)32-11-5-6-12-32)40(36,37)33-13-16-39-17-14-33/h8-9,18-20H,4-7,10-17H2,1-3H3,(H,31,35).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 569.73 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 3530762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).