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

C36H46ClN7O3 — CID 18451965

IUPAC2-[(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
SMILESO=C(CC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H46ClN7O3/c37-31-21-24(20-29-23-39-41-34(29)31)19-28(35(46)43-14-7-26(8-15-43)25-5-12-38-13-6-25)22-33(45)42-16-10-30(11-17-42)44-18-9-27-3-1-2-4-32(27)40-36(44)47/h1-4,20-21,23,25-26,28,30,38H,5-19,22H2,(H,39,41)(H,40,47)
InChIKeyBYUDNPGSSRBZPH-UHFFFAOYSA-N
MW660.26 g/mol
LogP5.08
Rot. Bonds7

About 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

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 (PubChem CID 18451965) has the molecular formula C36H46ClN7O3 and a molecular weight of 660.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID18451965
Molecular FormulaC36H46ClN7O3
Molecular Weight660.26 g/mol
Exact Mass659.34
IUPAC Name2-[(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
SMILESO=C(CC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H46ClN7O3/c37-31-21-24(20-29-23-39-41-34(29)31)19-28(35(46)43-14-7-26(8-15-43)25-5-12-38-13-6-25)22-33(45)42-16-10-30(11-17-42)44-18-9-27-3-1-2-4-32(27)40-36(44)47/h1-4,20-21,23,25-26,28,30,38H,5-19,22H2,(H,39,41)(H,40,47)
InChIKeyBYUDNPGSSRBZPH-UHFFFAOYSA-N
XLogP5.08
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
[(2R)-3-(7-chloro-1H-indazol-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-carboxylate
CID 59258396
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258374
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
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258301
[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
[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68607642
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
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 10349666
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 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?
The InChIKey is BYUDNPGSSRBZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN7O3/c37-31-21-24(20-29-23-39-41-34(29)31)19-28(35(46)43-14-7-26(8-15-43)25-5-12-38-13-6-25)22-33(45)42-16-10-30(11-17-42)44-18-9-27-3-1-2-4-32(27)40-36(44)47/h1-4,20-21,23,25-26,28,30,38H,5-19,22H2,(H,39,41)(H,40,47).
What are the key properties of 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?
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 has a molecular weight of 660.26 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18451965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).