tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate

C96H113N9O11S — CID 158625504

IUPACtert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc([N+](=O)[O-])cc4)cc3)C2)C1.CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OS(=O)(=O)C4CC4)cc3)cc2)CC1.[H]/N=C(\N)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C35H41N3O5.C33H40N2O4S.C28H32N4O2/c1-34(2,3)43-33(40)37-22-20-35(25-37)19-21-36(24-35)29-15-11-27(12-16-29)32(28-13-17-30(18-14-28)38(41)42)31(10-7-23-39)26-8-5-4-6-9-26;1-25(2)34-20-22-35(23-21-34)29-14-10-27(11-15-29)33(32(9-6-24-36)26-7-4-3-5-8-26)28-12-16-30(17-13-28)39-40(37,38)31-18-19-31;29-28(30)32-18-16-31(17-19-32)24-12-8-22(9-13-24)27(23-10-14-25(34)15-11-23)26(7-4-20-33)21-5-2-1-3-6-21/h4-6,8-9,11-18,39H,7,10,19-25H2,1-3H3;3-5,7-8,10-17,25,31,36H,6,9,18-24H2,1-2H3;1-3,5-6,8-15,33-34H,4,7,16-20H2,(H3,29,30)/b32-31+;33-32+;27-26+
InChIKeyHYNSDYHHBNTYFH-JRWUJPOGSA-N
MW1601.08 g/mol
LogP17.12
Rot. Bonds26

About tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate

tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate (PubChem CID 158625504) has the molecular formula C96H113N9O11S and a molecular weight of 1601.08 g/mol. Its IUPAC name is tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate.

Molecular Properties

Compound Nametert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate
PubChem CID158625504
Molecular FormulaC96H113N9O11S
Molecular Weight1601.08 g/mol
Exact Mass1599.83
IUPAC Nametert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc([N+](=O)[O-])cc4)cc3)C2)C1.CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OS(=O)(=O)C4CC4)cc3)cc2)CC1.[H]/N=C(\N)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C35H41N3O5.C33H40N2O4S.C28H32N4O2/c1-34(2,3)43-33(40)37-22-20-35(25-37)19-21-36(24-35)29-15-11-27(12-16-29)32(28-13-17-30(18-14-28)38(41)42)31(10-7-23-39)26-8-5-4-6-9-26;1-25(2)34-20-22-35(23-21-34)29-14-10-27(11-15-29)33(32(9-6-24-36)26-7-4-3-5-8-26)28-12-16-30(17-13-28)39-40(37,38)31-18-19-31;29-28(30)32-18-16-31(17-19-32)24-12-8-22(9-13-24)27(23-10-14-25(34)15-11-23)26(7-4-20-33)21-5-2-1-3-6-21/h4-6,8-9,11-18,39H,7,10,19-25H2,1-3H3;3-5,7-8,10-17,25,31,36H,6,9,18-24H2,1-2H3;1-3,5-6,8-15,33-34H,4,7,16-20H2,(H3,29,30)/b32-31+;33-32+;27-26+
InChIKeyHYNSDYHHBNTYFH-JRWUJPOGSA-N
XLogP17.12
TPSA263.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.08
LogP ≤ 517.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate with MolForge

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Related Compounds

5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
CID 176732336
(Z)-5-(4-aminophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;4-[(E)-1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;(E)-5-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol
CID 159115330
(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
CID 138692063
tert-butyl (3aS)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 138493153
(E)-5-(4-bromophenyl)-5-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-4-phenylpent-4-en-1-ol;(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pent-4-en-1-ol;tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 158089218
tert-butyl 4-[4-[(Z)-1-(4-bromo-3-methylphenyl)-5-hydroxy-2-phenylpent-1-enyl]-3-methylphenyl]piperazine-1-carboxylate
CID 167028343
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
CID 155567147
4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol
CID 166135478
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate?
The IUPAC name of tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate (CID 158625504) is tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate.
What is the SMILES notation for tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate?
The canonical SMILES for tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc([N+](=O)[O-])cc4)cc3)C2)C1.CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OS(=O)(=O)C4CC4)cc3)cc2)CC1.[H]/N=C(\N)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate?
The InChIKey is HYNSDYHHBNTYFH-JRWUJPOGSA-N. The full InChI is InChI=1S/C35H41N3O5.C33H40N2O4S.C28H32N4O2/c1-34(2,3)43-33(40)37-22-20-35(25-37)19-21-36(24-35)29-15-11-27(12-16-29)32(28-13-17-30(18-14-28)38(41)42)31(10-7-23-39)26-8-5-4-6-9-26;1-25(2)34-20-22-35(23-21-34)29-14-10-27(11-15-29)33(32(9-6-24-36)26-7-4-3-5-8-26)28-12-16-30(17-13-28)39-40(37,38)31-18-19-31;29-28(30)32-18-16-31(17-19-32)24-12-8-22(9-13-24)27(23-10-14-25(34)15-11-23)26(7-4-20-33)21-5-2-1-3-6-21/h4-6,8-9,11-18,39H,7,10,19-25H2,1-3H3;3-5,7-8,10-17,25,31,36H,6,9,18-24H2,1-2H3;1-3,5-6,8-15,33-34H,4,7,16-20H2,(H3,29,30)/b32-31+;33-32+;27-26+.
What are the key properties of tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate?
tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate has a molecular weight of 1601.08 g/mol, XLogP of 17.12, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[(E)-5-hydroxy-1-(4-nitrophenyl)-2-phenylpent-1-enyl]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;4-[4-[(E)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]piperazine-1-carboximidamide;[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl] cyclopropanesulfonate is sourced from PubChem (CID 158625504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).