[3-(3,5-dichloro-4-methylphenyl)-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

C35H46Cl2N6O4 — CID 67301853

IUPAC[3-(3,5-dichloro-4-methylphenyl)-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
SMILESCc1c(Cl)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl
InChIInChI=1S/C35H46Cl2N6O4/c1-24-29(36)21-25(22-30(24)37)23-32(33(44)41-12-8-27(9-13-41)40-19-17-39(2)18-20-40)47-35(46)42-14-10-28(11-15-42)43-16-7-26-5-3-4-6-31(26)38-34(43)45/h3-6,21-22,27-28,32H,7-20,23H2,1-2H3,(H,38,45)
InChIKeyXICCQTVPFYBDHQ-UHFFFAOYSA-N
MW685.70 g/mol
LogP5.14
Rot. Bonds6

About [3-(3,5-dichloro-4-methylphenyl)-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

[3-(3,5-dichloro-4-methylphenyl)-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 (PubChem CID 67301853) has the molecular formula C35H46Cl2N6O4 and a molecular weight of 685.70 g/mol. Its IUPAC name is [3-(3,5-dichloro-4-methylphenyl)-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.

Molecular Properties

Compound Name[3-(3,5-dichloro-4-methylphenyl)-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
PubChem CID67301853
Molecular FormulaC35H46Cl2N6O4
Molecular Weight685.70 g/mol
Exact Mass684.30
IUPAC Name[3-(3,5-dichloro-4-methylphenyl)-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
SMILESCc1c(Cl)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl
InChIInChI=1S/C35H46Cl2N6O4/c1-24-29(36)21-25(22-30(24)37)23-32(33(44)41-12-8-27(9-13-41)40-19-17-39(2)18-20-40)47-35(46)42-14-10-28(11-15-42)43-16-7-26-5-3-4-6-31(26)38-34(43)45/h3-6,21-22,27-28,32H,7-20,23H2,1-2H3,(H,38,45)
InChIKeyXICCQTVPFYBDHQ-UHFFFAOYSA-N
XLogP5.14
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(3,5-dichloro-4-methylphenyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

[3-(3,5-dichloro-4-hydroxyphenyl)-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 67302280
[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
[(2R)-3-[4-amino-3-chloro-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-carboxylate;dihydrobromide
CID 86619556
[3-(3,4-diamino-5-methylphenyl)-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 68610375
[(2R)-3-(7-methyl-2H-benzotriazol-5-yl)-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-carboxylate
CID 59258076
tert-butyl 4-[1-[3-(3-chloro-4-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazine-1-carboxylate
CID 67301889
[3-(6-amino-5-methyl-3-pyridinyl)-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 67301398
[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70850676
[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
[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 68609312
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(7-methylpyrazolo[1,5-a]pyridin-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258258

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dichloro-4-methylphenyl)-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?
The IUPAC name of [3-(3,5-dichloro-4-methylphenyl)-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 67301853) is [3-(3,5-dichloro-4-methylphenyl)-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.
What is the SMILES notation for [3-(3,5-dichloro-4-methylphenyl)-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?
The canonical SMILES for [3-(3,5-dichloro-4-methylphenyl)-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 is Cc1c(Cl)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl.
What is the InChIKey of [3-(3,5-dichloro-4-methylphenyl)-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?
The InChIKey is XICCQTVPFYBDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl2N6O4/c1-24-29(36)21-25(22-30(24)37)23-32(33(44)41-12-8-27(9-13-41)40-19-17-39(2)18-20-40)47-35(46)42-14-10-28(11-15-42)43-16-7-26-5-3-4-6-31(26)38-34(43)45/h3-6,21-22,27-28,32H,7-20,23H2,1-2H3,(H,38,45).
What are the key properties of [3-(3,5-dichloro-4-methylphenyl)-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?
[3-(3,5-dichloro-4-methylphenyl)-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 has a molecular weight of 685.70 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dichloro-4-methylphenyl)-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 is sourced from PubChem (CID 67301853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).