3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione

C37H47N9O4 — CID 155740194

IUPAC3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN3CCCC(Cn4cc(C(/C=C(\N)c5ccccc5O)=C(N)N)cn4)C3)cc21
InChIInChI=1S/C37H47N9O4/c1-43-32-18-24(12-13-30(32)46(37(43)50)31-14-15-34(48)42-36(31)49)8-3-2-6-16-44-17-7-9-25(21-44)22-45-23-26(20-41-45)28(35(39)40)19-29(38)27-10-4-5-11-33(27)47/h4-5,10-13,18-20,23,25,31,47H,2-3,6-9,14-17,21-22,38-40H2,1H3,(H,42,48,49)/b29-19-
InChIKeyHDINSNSOLPAMPV-CEUNXORHSA-N
MW681.84 g/mol
LogP2.93
Rot. Bonds12

About 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155740194) has the molecular formula C37H47N9O4 and a molecular weight of 681.84 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID155740194
Molecular FormulaC37H47N9O4
Molecular Weight681.84 g/mol
Exact Mass681.38
IUPAC Name3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN3CCCC(Cn4cc(C(/C=C(\N)c5ccccc5O)=C(N)N)cn4)C3)cc21
InChIInChI=1S/C37H47N9O4/c1-43-32-18-24(12-13-30(32)46(37(43)50)31-14-15-34(48)42-36(31)49)8-3-2-6-16-44-17-7-9-25(21-44)22-45-23-26(20-41-45)28(35(39)40)19-29(38)27-10-4-5-11-33(27)47/h4-5,10-13,18-20,23,25,31,47H,2-3,6-9,14-17,21-22,38-40H2,1H3,(H,42,48,49)/b29-19-
InChIKeyHDINSNSOLPAMPV-CEUNXORHSA-N
XLogP2.93
TPSA192.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione 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-[3-[(3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155739979
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
3-[5-[7-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405150
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
CID 174216125
3-[5-[7-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]heptyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405152
3-[5-[4-[3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405358
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
CID 166012898
3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167712757
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 155740194) is 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN3CCCC(Cn4cc(C(/C=C(\N)c5ccccc5O)=C(N)N)cn4)C3)cc21.
What is the InChIKey of 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is HDINSNSOLPAMPV-CEUNXORHSA-N. The full InChI is InChI=1S/C37H47N9O4/c1-43-32-18-24(12-13-30(32)46(37(43)50)31-14-15-34(48)42-36(31)49)8-3-2-6-16-44-17-7-9-25(21-44)22-45-23-26(20-41-45)28(35(39)40)19-29(38)27-10-4-5-11-33(27)47/h4-5,10-13,18-20,23,25,31,47H,2-3,6-9,14-17,21-22,38-40H2,1H3,(H,42,48,49)/b29-19-.
What are the key properties of 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 681.84 g/mol, XLogP of 2.93, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-5-[5-[3-[[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]methyl]piperidin-1-yl]pentyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155740194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).