3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one

C22H30N4O — CID 138666225

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2ccncc2)C1)=C(C)C
InChIInChI=1S/C22H30N4O/c1-15(2)19(16(3)20(23-5)25-22(4)9-10-22)21(27)26-13-8-18(14-26)17-6-11-24-12-7-17/h6-7,11-12,18,25H,5,8-10,13-14H2,1-4H3/b20-16-
InChIKeyDELIOPIPSDAOSD-SILNSSARSA-N
MW366.51 g/mol
LogP3.81
Rot. Bonds6

About 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one (PubChem CID 138666225) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one
PubChem CID138666225
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2ccncc2)C1)=C(C)C
InChIInChI=1S/C22H30N4O/c1-15(2)19(16(3)20(23-5)25-22(4)9-10-22)21(27)26-13-8-18(14-26)17-6-11-24-12-7-17/h6-7,11-12,18,25H,5,8-10,13-14H2,1-4H3/b20-16-
InChIKeyDELIOPIPSDAOSD-SILNSSARSA-N
XLogP3.81
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-[4-(5-methylpyrazin-2-yl)piperidin-1-yl]but-2-en-1-one
CID 138666111
N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
CID 142185222
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide
CID 138666249
3-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 51104059
(5-hydroxy-5-azaspiro[2.5]octan-6-yl)-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 141111283
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
(3-pyridin-4-ylpyrrolidin-1-yl)-λ2-stannane
CID 174702002
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24809686
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
N-[[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-4-pyridin-4-ylpiperidine-1-carboxamide
CID 126423425

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one (CID 138666225) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2ccncc2)C1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is DELIOPIPSDAOSD-SILNSSARSA-N. The full InChI is InChI=1S/C22H30N4O/c1-15(2)19(16(3)20(23-5)25-22(4)9-10-22)21(27)26-13-8-18(14-26)17-6-11-24-12-7-17/h6-7,11-12,18,25H,5,8-10,13-14H2,1-4H3/b20-16-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 138666225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).