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

C23H33N5O — CID 138666111

IUPAC3-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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2cnc(C)cn2)CC1)=C(C)C
InChIInChI=1S/C23H33N5O/c1-15(2)20(17(4)21(24-6)27-23(5)9-10-23)22(29)28-11-7-18(8-12-28)19-14-25-16(3)13-26-19/h13-14,18,27H,6-12H2,1-5H3/b21-17-
InChIKeyCHSIOUBFTSULRQ-FXBPSFAMSA-N
MW395.55 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 138666111) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID138666111
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name3-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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2cnc(C)cn2)CC1)=C(C)C
InChIInChI=1S/C23H33N5O/c1-15(2)20(17(4)21(24-6)27-23(5)9-10-23)22(29)28-11-7-18(8-12-28)19-14-25-16(3)13-26-19/h13-14,18,27H,6-12H2,1-5H3/b21-17-
InChIKeyCHSIOUBFTSULRQ-FXBPSFAMSA-N
XLogP3.90
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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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-[4-(5-methylpyrazin-2-yl)piperidin-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-[4-(5-methylpyrazin-2-yl)piperidin-1-yl]but-2-en-1-one (CID 138666111) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2cnc(C)cn2)CC1)=C(C)C.
What is the InChIKey of 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?
The InChIKey is CHSIOUBFTSULRQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H33N5O/c1-15(2)20(17(4)21(24-6)27-23(5)9-10-23)22(29)28-11-7-18(8-12-28)19-14-25-16(3)13-26-19/h13-14,18,27H,6-12H2,1-5H3/b21-17-.
What are the key properties of 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?
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 has a molecular weight of 395.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(5-methylpyrazin-2-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138666111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).