(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one

C28H39N3O2 — CID 144885334

IUPAC(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one
SMILESCOc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(CN4CCCC4)CC3)C=CC2C)cc1C
InChIInChI=1S/C28H39N3O2/c1-21(25-8-10-27(33-4)22(2)17-25)18-28(32)31-20-26(9-7-23(31)3)30-15-11-24(12-16-30)19-29-13-5-6-14-29/h7-10,17-18,20,23-24H,5-6,11-16,19H2,1-4H3/b21-18+
InChIKeyPTIKJIQYLSNORW-DYTRJAOYSA-N
MW449.64 g/mol
LogP4.84
Rot. Bonds6

About (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one

(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 144885334) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one
PubChem CID144885334
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one
SMILESCOc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(CN4CCCC4)CC3)C=CC2C)cc1C
InChIInChI=1S/C28H39N3O2/c1-21(25-8-10-27(33-4)22(2)17-25)18-28(32)31-20-26(9-7-23(31)3)30-15-11-24(12-16-30)19-29-13-5-6-14-29/h7-10,17-18,20,23-24H,5-6,11-16,19H2,1-4H3/b21-18+
InChIKeyPTIKJIQYLSNORW-DYTRJAOYSA-N
XLogP4.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
CID 144885280
ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
CID 145200178
1-[3-(4-methoxy-3-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82064861
ethyl 2-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]acetate
CID 71226501
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
2-cyclopentyl-1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]ethanone
CID 70893779
[1-(4-methoxy-3-methylphenyl)piperidin-4-yl]methanol
CID 126696055
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
[1-(cyclopropylmethyl)piperidin-3-yl]-(6-methoxy-5-methylnaphthalen-2-yl)methanone
CID 121479074
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-methoxy-3-methylphenyl)methanone
CID 171947236
[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3,5-difluorophenyl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 68860036
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-1-(3-methoxy-4-methylphenyl)ethanone
CID 161431554

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one (CID 144885334) is (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one is COc1ccc(/C(C)=C/C(=O)N2C=C(N3CCC(CN4CCCC4)CC3)C=CC2C)cc1C.
What is the InChIKey of (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one?
The InChIKey is PTIKJIQYLSNORW-DYTRJAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-21(25-8-10-27(33-4)22(2)17-25)18-28(32)31-20-26(9-7-23(31)3)30-15-11-24(12-16-30)19-29-13-5-6-14-29/h7-10,17-18,20,23-24H,5-6,11-16,19H2,1-4H3/b21-18+.
What are the key properties of (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one?
(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 449.64 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 144885334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).