2-[(7-bromo-1H-indazol-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

C35H45BrN8O3 — CID 18451989

IUPAC2-[(7-bromo-1H-indazol-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
SMILESO=C(CC(Cc1cc(Br)c2[nH]ncc2c1)C(=O)N1CCN(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C35H45BrN8O3/c36-30-21-24(20-27-23-38-40-33(27)30)19-26(34(46)43-17-15-41(16-18-43)28-5-10-37-11-6-28)22-32(45)42-12-8-29(9-13-42)44-14-7-25-3-1-2-4-31(25)39-35(44)47/h1-4,20-21,23,26,28-29,37H,5-19,22H2,(H,38,40)(H,39,47)
InChIKeyIUEJVZYKJPZVOZ-UHFFFAOYSA-N
MW705.70 g/mol
LogP3.85
Rot. Bonds7

About 2-[(7-bromo-1H-indazol-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

2-[(7-bromo-1H-indazol-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 (PubChem CID 18451989) has the molecular formula C35H45BrN8O3 and a molecular weight of 705.70 g/mol. Its IUPAC name is 2-[(7-bromo-1H-indazol-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.

Molecular Properties

Compound Name2-[(7-bromo-1H-indazol-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
PubChem CID18451989
Molecular FormulaC35H45BrN8O3
Molecular Weight705.70 g/mol
Exact Mass704.28
IUPAC Name2-[(7-bromo-1H-indazol-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
SMILESO=C(CC(Cc1cc(Br)c2[nH]ncc2c1)C(=O)N1CCN(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C35H45BrN8O3/c36-30-21-24(20-27-23-38-40-33(27)30)19-26(34(46)43-17-15-41(16-18-43)28-5-10-37-11-6-28)22-32(45)42-12-8-29(9-13-42)44-14-7-25-3-1-2-4-31(25)39-35(44)47/h1-4,20-21,23,26,28-29,37H,5-19,22H2,(H,38,40)(H,39,47)
InChIKeyIUEJVZYKJPZVOZ-UHFFFAOYSA-N
XLogP3.85
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.70
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(7-bromo-1H-indazol-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 with MolForge

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Related Compounds

4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione
CID 11490955
2-[(7-chloro-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 18451965
2-[(7-ethyl-1H-indazol-5-yl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11181432
1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11285141
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
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-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-carboxylate
CID 25008981
[3-(3,5-dibromo-4-methylphenyl)-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-carboxylate
CID 67301581
[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609849
[3-(7-chloro-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-carboxylate
CID 68610917
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 91230521
2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 173202929
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 10438558

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1H-indazol-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?
The IUPAC name of 2-[(7-bromo-1H-indazol-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 18451989) is 2-[(7-bromo-1H-indazol-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.
What is the SMILES notation for 2-[(7-bromo-1H-indazol-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?
The canonical SMILES for 2-[(7-bromo-1H-indazol-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 is O=C(CC(Cc1cc(Br)c2[nH]ncc2c1)C(=O)N1CCN(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-[(7-bromo-1H-indazol-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?
The InChIKey is IUEJVZYKJPZVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN8O3/c36-30-21-24(20-27-23-38-40-33(27)30)19-26(34(46)43-17-15-41(16-18-43)28-5-10-37-11-6-28)22-32(45)42-12-8-29(9-13-42)44-14-7-25-3-1-2-4-31(25)39-35(44)47/h1-4,20-21,23,26,28-29,37H,5-19,22H2,(H,38,40)(H,39,47).
What are the key properties of 2-[(7-bromo-1H-indazol-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?
2-[(7-bromo-1H-indazol-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 has a molecular weight of 705.70 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1H-indazol-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 is sourced from PubChem (CID 18451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).