N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane

C31H43ClN6O2 — CID 143188964

IUPACN-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane
SMILESC=C/C=C(Cl)\C=C1/CN(C(=O)c2ccc(CNC(=O)CCC3CCNCC3)cc2C)Cc2cnn(C)c2N1.CC
InChIInChI=1S/C29H37ClN6O2.C2H6/c1-4-5-24(30)15-25-19-36(18-23-17-33-35(3)28(23)34-25)29(38)26-8-6-22(14-20(26)2)16-32-27(37)9-7-21-10-12-31-13-11-21;1-2/h4-6,8,14-15,17,21,31,34H,1,7,9-13,16,18-19H2,2-3H3,(H,32,37);1-2H3/b24-5+,25-15+;
InChIKeyQQZROCNBVYAEEB-HUTZOPCSSA-N
MW567.18 g/mol
LogP5.41
Rot. Bonds8

About N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane

N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane (PubChem CID 143188964) has the molecular formula C31H43ClN6O2 and a molecular weight of 567.18 g/mol. Its IUPAC name is N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane.

Molecular Properties

Compound NameN-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane
PubChem CID143188964
Molecular FormulaC31H43ClN6O2
Molecular Weight567.18 g/mol
Exact Mass566.31
IUPAC NameN-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane
SMILESC=C/C=C(Cl)\C=C1/CN(C(=O)c2ccc(CNC(=O)CCC3CCNCC3)cc2C)Cc2cnn(C)c2N1.CC
InChIInChI=1S/C29H37ClN6O2.C2H6/c1-4-5-24(30)15-25-19-36(18-23-17-33-35(3)28(23)34-25)29(38)26-8-6-22(14-20(26)2)16-32-27(37)9-7-21-10-12-31-13-11-21;1-2/h4-6,8,14-15,17,21,31,34H,1,7,9-13,16,18-19H2,2-3H3,(H,32,37);1-2H3/b24-5+,25-15+;
InChIKeyQQZROCNBVYAEEB-HUTZOPCSSA-N
XLogP5.41
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.18
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane 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

N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride
CID 161170714
methane;N-[[2-methyl-4-(4-methyl-2,4,5,9-tetrazatricyclo[8.5.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene-9-carbonyl)phenyl]methyl]-2-piperidin-4-ylacetamide;prop-1-ene
CID 143188932
[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate
CID 137204129
N-[(3,4-dimethylphenyl)methyl]-2-piperidin-4-ylacetamide
CID 115160672
3-cyclopropyl-N-[[5-(3-cyclopropylpropanoylamino)-1-methylpyrazol-4-yl]methyl]propanamide
CID 71921234
N-[(2-chlorophenyl)methyl]-3-piperidin-4-ylpropanamide
CID 62212576
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-piperidin-4-ylpropanamide
CID 115989866
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-piperidin-4-ylpropanamide
CID 62211468
N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 42159544
N-[(4-fluorophenyl)methyl]-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]propanamide
CID 25451605
[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 149048955
3-cyclopentyl-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]propanamide
CID 122274054

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane?
The IUPAC name of N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane (CID 143188964) is N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane.
What is the SMILES notation for N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane?
The canonical SMILES for N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane is C=C/C=C(Cl)\C=C1/CN(C(=O)c2ccc(CNC(=O)CCC3CCNCC3)cc2C)Cc2cnn(C)c2N1.CC.
What is the InChIKey of N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane?
The InChIKey is QQZROCNBVYAEEB-HUTZOPCSSA-N. The full InChI is InChI=1S/C29H37ClN6O2.C2H6/c1-4-5-24(30)15-25-19-36(18-23-17-33-35(3)28(23)34-25)29(38)26-8-6-22(14-20(26)2)16-32-27(37)9-7-21-10-12-31-13-11-21;1-2/h4-6,8,14-15,17,21,31,34H,1,7,9-13,16,18-19H2,2-3H3,(H,32,37);1-2H3/b24-5+,25-15+;.
What are the key properties of N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane?
N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane has a molecular weight of 567.18 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane is sourced from PubChem (CID 143188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).