4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one

C33H31Cl2N7O4 — CID 70098452

IUPAC4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](c5ccc(Cl)cc5Cl)([C@H]5c6nccn65)O4)cc3)CC2)cc1
InChIInChI=1S/C33H31Cl2N7O4/c1-21-37-38-32(43)42(21)25-5-3-23(4-6-25)39-14-16-40(17-15-39)24-7-9-26(10-8-24)44-19-27-20-45-33(46-27,30-31-36-12-13-41(30)31)28-11-2-22(34)18-29(28)35/h2-13,18,27,30H,14-17,19-20H2,1H3,(H,38,43)/t27-,30-,33+,41?/m1/s1
InChIKeyIWSDFHDIKHQETC-CJMBYRQISA-N
MW660.56 g/mol
LogP4.95
Rot. Bonds8

About 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 70098452) has the molecular formula C33H31Cl2N7O4 and a molecular weight of 660.56 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID70098452
Molecular FormulaC33H31Cl2N7O4
Molecular Weight660.56 g/mol
Exact Mass659.18
IUPAC Name4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](c5ccc(Cl)cc5Cl)([C@H]5c6nccn65)O4)cc3)CC2)cc1
InChIInChI=1S/C33H31Cl2N7O4/c1-21-37-38-32(43)42(21)25-5-3-23(4-6-25)39-14-16-40(17-15-39)24-7-9-26(10-8-24)44-19-27-20-45-33(46-27,30-31-36-12-13-41(30)31)28-11-2-22(34)18-29(28)35/h2-13,18,27,30H,14-17,19-20H2,1H3,(H,38,43)/t27-,30-,33+,41?/m1/s1
InChIKeyIWSDFHDIKHQETC-CJMBYRQISA-N
XLogP4.95
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 70098454
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 54516402
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;2H-triazole
CID 66857792
methyl 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 54407266
1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-methylsulfonylpiperazine
CID 12854766
4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide
CID 12854723
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726
1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione
CID 54519717
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
CID 54025055
4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2-diethyl-1,2,4-triazolidine-3,5-dione
CID 70379600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 70098452) is 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](c5ccc(Cl)cc5Cl)([C@H]5c6nccn65)O4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IWSDFHDIKHQETC-CJMBYRQISA-N. The full InChI is InChI=1S/C33H31Cl2N7O4/c1-21-37-38-32(43)42(21)25-5-3-23(4-6-25)39-14-16-40(17-15-39)24-7-9-26(10-8-24)44-19-27-20-45-33(46-27,30-31-36-12-13-41(30)31)28-11-2-22(34)18-29(28)35/h2-13,18,27,30H,14-17,19-20H2,1H3,(H,38,43)/t27-,30-,33+,41?/m1/s1.
What are the key properties of 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 660.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[(2S,4R)-2-[(6R)-1,4-diazabicyclo[3.1.0]hexa-2,4-dien-6-yl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 70098452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).