4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide

C32H48N6O3 — CID 143896462

IUPAC4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
SMILESC/C=C1C(=N/C(Nc2ccc(C(=O)NC3CCNCC3)cc2OC)=C(\C)CC)\N(C2CCCC2)C(CC)C(=O)N\1C
InChIInChI=1S/C32H48N6O3/c1-7-21(4)29(35-25-15-14-22(20-28(25)41-6)31(39)34-23-16-18-33-19-17-23)36-30-26(8-2)37(5)32(40)27(9-3)38(30)24-12-10-11-13-24/h8,14-15,20,23-24,27,33,35H,7,9-13,16-19H2,1-6H3,(H,34,39)/b26-8+,29-21+,36-30+
InChIKeyCEBXQNQZIPZBNZ-UKRJNDKRSA-N
MW564.78 g/mol
LogP5.03
Rot. Bonds9

About 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide

4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide (PubChem CID 143896462) has the molecular formula C32H48N6O3 and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
PubChem CID143896462
Molecular FormulaC32H48N6O3
Molecular Weight564.78 g/mol
Exact Mass564.38
IUPAC Name4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
SMILESC/C=C1C(=N/C(Nc2ccc(C(=O)NC3CCNCC3)cc2OC)=C(\C)CC)\N(C2CCCC2)C(CC)C(=O)N\1C
InChIInChI=1S/C32H48N6O3/c1-7-21(4)29(35-25-15-14-22(20-28(25)41-6)31(39)34-23-16-18-33-19-17-23)36-30-26(8-2)37(5)32(40)27(9-3)38(30)24-12-10-11-13-24/h8,14-15,20,23-24,27,33,35H,7,9-13,16-19H2,1-6H3,(H,34,39)/b26-8+,29-21+,36-30+
InChIKeyCEBXQNQZIPZBNZ-UKRJNDKRSA-N
XLogP5.03
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide 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

4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 143660413
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081819
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081470
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[4-(2-piperidin-4-yloxyethoxy)butyl]benzamide
CID 171081617
N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 163993498
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
3-hydroxy-4-methoxy-N-piperidin-4-ylbenzamide
CID 79725951
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide (CID 143896462) is 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide is C/C=C1C(=N/C(Nc2ccc(C(=O)NC3CCNCC3)cc2OC)=C(\C)CC)\N(C2CCCC2)C(CC)C(=O)N\1C.
What is the InChIKey of 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
The InChIKey is CEBXQNQZIPZBNZ-UKRJNDKRSA-N. The full InChI is InChI=1S/C32H48N6O3/c1-7-21(4)29(35-25-15-14-22(20-28(25)41-6)31(39)34-23-16-18-33-19-17-23)36-30-26(8-2)37(5)32(40)27(9-3)38(30)24-12-10-11-13-24/h8,14-15,20,23-24,27,33,35H,7,9-13,16-19H2,1-6H3,(H,34,39)/b26-8+,29-21+,36-30+.
What are the key properties of 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide?
4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide has a molecular weight of 564.78 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 143896462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).