N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C36H49N9O3 — CID 11250841

IUPACN-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc2cnn(C)c12
InChIInChI=1S/C36H49N9O3/c1-25-21-26(22-28-24-38-41(2)33(25)28)23-32(34(46)43-14-8-29(9-15-43)42-19-12-37-13-20-42)40-35(47)44-16-10-30(11-17-44)45-18-7-27-5-3-4-6-31(27)39-36(45)48/h3-6,21-22,24,29-30,32,37H,7-20,23H2,1-2H3,(H,39,48)(H,40,47)
InChIKeyYZHBDAJSCBTALA-UHFFFAOYSA-N
MW655.85 g/mol
LogP2.95
Rot. Bonds6

About N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 11250841) has the molecular formula C36H49N9O3 and a molecular weight of 655.85 g/mol. Its IUPAC name is N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
PubChem CID11250841
Molecular FormulaC36H49N9O3
Molecular Weight655.85 g/mol
Exact Mass655.40
IUPAC NameN-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc2cnn(C)c12
InChIInChI=1S/C36H49N9O3/c1-25-21-26(22-28-24-38-41(2)33(25)28)23-32(34(46)43-14-8-29(9-15-43)42-19-12-37-13-20-42)40-35(47)44-16-10-30(11-17-44)45-18-7-27-5-3-4-6-31(27)39-36(45)48/h3-6,21-22,24,29-30,32,37H,7-20,23H2,1-2H3,(H,39,48)(H,40,47)
InChIKeyYZHBDAJSCBTALA-UHFFFAOYSA-N
XLogP2.95
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.85
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide 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-[3-(1-methylindazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58844857
N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11399591
N-[3-(7-ethyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11273879
N-[(2R)-3-[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 70888921
N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10032297
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 18452037
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 25008813
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(8-piperidin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347359
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 18451986

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 11250841) is N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc2cnn(C)c12.
What is the InChIKey of N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
The InChIKey is YZHBDAJSCBTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O3/c1-25-21-26(22-28-24-38-41(2)33(25)28)23-32(34(46)43-14-8-29(9-15-43)42-19-12-37-13-20-42)40-35(47)44-16-10-30(11-17-44)45-18-7-27-5-3-4-6-31(27)39-36(45)48/h3-6,21-22,24,29-30,32,37H,7-20,23H2,1-2H3,(H,39,48)(H,40,47).
What are the key properties of N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?
N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 655.85 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,7-dimethylindazol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11250841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).