dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate

C34H36N6O14S — CID 174436614

IUPACdimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC)CCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC)CC3C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C34H36N6O14S/c1-51-31(43)25-19-35(33(45)53-3)13-15-37(25)29(41)11-7-21-5-9-27(23(17-21)39(47)48)55-28-10-6-22(18-24(28)40(49)50)8-12-30(42)38-16-14-36(34(46)54-4)20-26(38)32(44)52-2/h5-12,17-18,25-26H,13-16,19-20H2,1-4H3/b11-7+,12-8+
InChIKeyCSWRRKKKUIFDOS-MKICQXMISA-N
MW784.76 g/mol
LogP2.59
Rot. Bonds10

About dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate

dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate (PubChem CID 174436614) has the molecular formula C34H36N6O14S and a molecular weight of 784.76 g/mol. Its IUPAC name is dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
PubChem CID174436614
Molecular FormulaC34H36N6O14S
Molecular Weight784.76 g/mol
Exact Mass784.20
IUPAC Namedimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC)CCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC)CC3C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C34H36N6O14S/c1-51-31(43)25-19-35(33(45)53-3)13-15-37(25)29(41)11-7-21-5-9-27(23(17-21)39(47)48)55-28-10-6-22(18-24(28)40(49)50)8-12-30(42)38-16-14-36(34(46)54-4)20-26(38)32(44)52-2/h5-12,17-18,25-26H,13-16,19-20H2,1-4H3/b11-7+,12-8+
InChIKeyCSWRRKKKUIFDOS-MKICQXMISA-N
XLogP2.59
TPSA238.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 139928567
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 54211309
1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
CID 87955843
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperazine-2-carboxylate
CID 91550168
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 54297053
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate (CID 174436614) is dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC)CCN1C(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC)CC3C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
The InChIKey is CSWRRKKKUIFDOS-MKICQXMISA-N. The full InChI is InChI=1S/C34H36N6O14S/c1-51-31(43)25-19-35(33(45)53-3)13-15-37(25)29(41)11-7-21-5-9-27(23(17-21)39(47)48)55-28-10-6-22(18-24(28)40(49)50)8-12-30(42)38-16-14-36(34(46)54-4)20-26(38)32(44)52-2/h5-12,17-18,25-26H,13-16,19-20H2,1-4H3/b11-7+,12-8+.
What are the key properties of dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate?
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate has a molecular weight of 784.76 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 174436614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).