3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one

C40H45N6O2+ — CID 177338793

IUPAC3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
SMILESC=C1CCC(c2ccc(N3CCC(N4CC=C(c5ccc([N+]6=CC=C(N)/C6=C\C(C)c6ccccc6O)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C40H44N6O2/c1-27(34-5-3-4-6-39(34)47)25-38-36(41)19-24-46(38)33-12-14-37(42-26-33)30-15-20-44(21-16-30)32-17-22-45(23-18-32)31-10-8-29(9-11-31)35-13-7-28(2)43-40(35)48/h3-6,8-12,14-15,19,24-27,32,35,41H,2,7,13,16-18,20-23H2,1H3,(H2,43,47,48)/p+1/b38-25+
InChIKeyWMROCIDSHKKREQ-XPGZBYHPSA-O
MW641.84 g/mol
LogP6.31
Rot. Bonds7

About 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one

3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one (PubChem CID 177338793) has the molecular formula C40H45N6O2+ and a molecular weight of 641.84 g/mol. Its IUPAC name is 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
PubChem CID177338793
Molecular FormulaC40H45N6O2+
Molecular Weight641.84 g/mol
Exact Mass641.36
IUPAC Name3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
SMILESC=C1CCC(c2ccc(N3CCC(N4CC=C(c5ccc([N+]6=CC=C(N)/C6=C\C(C)c6ccccc6O)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C40H44N6O2/c1-27(34-5-3-4-6-39(34)47)25-38-36(41)19-24-46(38)33-12-14-37(42-26-33)30-15-20-44(21-16-30)32-17-22-45(23-18-32)31-10-8-29(9-11-31)35-13-7-28(2)43-40(35)48/h3-6,8-12,14-15,19,24-27,32,35,41H,2,7,13,16-18,20-23H2,1H3,(H2,43,47,48)/p+1/b38-25+
InChIKeyWMROCIDSHKKREQ-XPGZBYHPSA-O
XLogP6.31
TPSA97.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-[1-(4-aminophenyl)piperidin-4-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 177197826
3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 177338923
3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione
CID 177002944
3-[4-[4-[4-(hydroxymethyl)cyclohexyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170325363
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 177002980
3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one
CID 167480571
3-(6-tert-butyl-3-pyridinyl)-6-methylidenepiperidin-2-one
CID 170129166
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 178116151
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
CID 171038136
ethane;3-[1-ethenyl-5-[(Z)-prop-1-enyl]pyrazol-4-yl]-6-methylidenepiperidin-2-one
CID 167469898
(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 171063396

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?
The IUPAC name of 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one (CID 177338793) is 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one.
What is the SMILES notation for 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?
The canonical SMILES for 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one is C=C1CCC(c2ccc(N3CCC(N4CC=C(c5ccc([N+]6=CC=C(N)/C6=C\C(C)c6ccccc6O)cn5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?
The InChIKey is WMROCIDSHKKREQ-XPGZBYHPSA-O. The full InChI is InChI=1S/C40H44N6O2/c1-27(34-5-3-4-6-39(34)47)25-38-36(41)19-24-46(38)33-12-14-37(42-26-33)30-15-20-44(21-16-30)32-17-22-45(23-18-32)31-10-8-29(9-11-31)35-13-7-28(2)43-40(35)48/h3-6,8-12,14-15,19,24-27,32,35,41H,2,7,13,16-18,20-23H2,1H3,(H2,43,47,48)/p+1/b38-25+.
What are the key properties of 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?
3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one has a molecular weight of 641.84 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 177338793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).