2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide

C39H45N7O3 — CID 177338792

IUPAC2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(N2CCN(C3CCN(c4ccc(C(CCC=O)C(=O)NC)cc4)CC3)CC2)cc1)c1ccccc1O
InChIInChI=1S/C39H45N7O3/c1-42-39(49)33(6-4-26-47)28-8-10-29(11-9-28)43-19-16-31(17-20-43)45-24-22-44(23-25-45)30-12-14-32(15-13-30)46-21-18-35(40)37(46)27-36(41)34-5-2-3-7-38(34)48/h2-3,5,7-15,18,21,26-27,31,33,40-41,48H,4,6,16-17,19-20,22-25H2,1H3,(H,42,49)/b37-27+,40-35+,41-36-
InChIKeyHMPAPIYJDNVQBC-UIOTUJTDSA-N
MW659.84 g/mol
LogP5.30
Rot. Bonds11

About 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide

2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide (PubChem CID 177338792) has the molecular formula C39H45N7O3 and a molecular weight of 659.84 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
PubChem CID177338792
Molecular FormulaC39H45N7O3
Molecular Weight659.84 g/mol
Exact Mass659.36
IUPAC Name2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(N2CCN(C3CCN(c4ccc(C(CCC=O)C(=O)NC)cc4)CC3)CC2)cc1)c1ccccc1O
InChIInChI=1S/C39H45N7O3/c1-42-39(49)33(6-4-26-47)28-8-10-29(11-9-28)43-19-16-31(17-20-43)45-24-22-44(23-25-45)30-12-14-32(15-13-30)46-21-18-35(40)37(46)27-36(41)34-5-2-3-7-38(34)48/h2-3,5,7-15,18,21,26-27,31,33,40-41,48H,4,6,16-17,19-20,22-25H2,1H3,(H,42,49)/b37-27+,40-35+,41-36-
InChIKeyHMPAPIYJDNVQBC-UIOTUJTDSA-N
XLogP5.30
TPSA127.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine
CID 177338954
N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
CID 177002991
2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 163294203
2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 177338956
2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 163294054
tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737740
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630
2-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)-7-azaspiro[3.5]nonan-7-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177134552
N-acetyl-4-[4-[2-(4-aminophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 166143354
N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
CID 170092912
2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
CID 163294184

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide (CID 177338792) is 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide is [H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(N2CCN(C3CCN(c4ccc(C(CCC=O)C(=O)NC)cc4)CC3)CC2)cc1)c1ccccc1O.
What is the InChIKey of 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
The InChIKey is HMPAPIYJDNVQBC-UIOTUJTDSA-N. The full InChI is InChI=1S/C39H45N7O3/c1-42-39(49)33(6-4-26-47)28-8-10-29(11-9-28)43-19-16-31(17-20-43)45-24-22-44(23-25-45)30-12-14-32(15-13-30)46-21-18-35(40)37(46)27-36(41)34-5-2-3-7-38(34)48/h2-3,5,7-15,18,21,26-27,31,33,40-41,48H,4,6,16-17,19-20,22-25H2,1H3,(H,42,49)/b37-27+,40-35+,41-36-.
What are the key properties of 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide?
2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide has a molecular weight of 659.84 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177338792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).