[(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

C35H45ClN8O6S — CID 59258374

IUPAC[(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
SMILESNS(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H45ClN8O6S/c36-29-20-23(19-27-22-38-40-32(27)29)21-31(33(45)41-12-5-24(6-13-41)25-7-16-43(17-8-25)51(37,48)49)50-35(47)42-14-10-28(11-15-42)44-18-9-26-3-1-2-4-30(26)39-34(44)46/h1-4,19-20,22,24-25,28,31H,5-18,21H2,(H,38,40)(H,39,46)(H2,37,48,49)/t31-/m1/s1
InChIKeyNGENZSJRIRPPJZ-WJOKGBTCSA-N
MW741.32 g/mol
LogP3.97
Rot. Bonds7

About [(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

[(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 (PubChem CID 59258374) has the molecular formula C35H45ClN8O6S and a molecular weight of 741.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59258374
Molecular FormulaC35H45ClN8O6S
Molecular Weight741.32 g/mol
Exact Mass740.29
IUPAC Name[(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
SMILESNS(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H45ClN8O6S/c36-29-20-23(19-27-22-38-40-32(27)29)21-31(33(45)41-12-5-24(6-13-41)25-7-16-43(17-8-25)51(37,48)49)50-35(47)42-14-10-28(11-15-42)44-18-9-26-3-1-2-4-30(26)39-34(44)46/h1-4,19-20,22,24-25,28,31H,5-18,21H2,(H,38,40)(H,39,46)(H2,37,48,49)/t31-/m1/s1
InChIKeyNGENZSJRIRPPJZ-WJOKGBTCSA-N
XLogP3.97
TPSA174.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.32
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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-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
[(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
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436
[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
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
[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-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 59258382
[(2R)-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 59258461
[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-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 59258401
[(2R)-1-[4-(4-fluorophenyl)piperazin-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 59258141

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NS(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of [(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?
The InChIKey is NGENZSJRIRPPJZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H45ClN8O6S/c36-29-20-23(19-27-22-38-40-32(27)29)21-31(33(45)41-12-5-24(6-13-41)25-7-16-43(17-8-25)51(37,48)49)50-35(47)42-14-10-28(11-15-42)44-18-9-26-3-1-2-4-30(26)39-34(44)46/h1-4,19-20,22,24-25,28,31H,5-18,21H2,(H,38,40)(H,39,46)(H2,37,48,49)/t31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 741.32 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59258374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).