1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one

C75H95Cl2N9O4 — CID 167029267

IUPAC1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(=O)CCCCCCCCCCCCCc2cccc(-c3c(C)nn4c(N5CCN(CCO)CC5)cc(-c5ccccc5)nc34)c2)CC1
InChIInChI=1S/C75H95Cl2N9O4/c1-8-90-67-53-61(73(3,4)5)34-39-65(67)70-79-74(6,59-30-35-62(76)36-31-59)75(7,60-32-37-63(77)38-33-60)85(70)72(89)84-48-44-81(45-49-84)41-40-64(88)29-22-17-15-13-11-9-10-12-14-16-19-24-56-25-23-28-58(52-56)69-55(2)80-86-68(83-46-42-82(43-47-83)50-51-87)54-66(78-71(69)86)57-26-20-18-21-27-57/h18,20-21,23,25-28,30-39,52-54,87H,8-17,19,22,24,29,40-51H2,1-7H3/t74-,75+/m0/s1
InChIKeyLDYJLXNDQGIZMX-ICUSYIOZSA-N
MW1257.55 g/mol
LogP16.00
Rot. Bonds27

About 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one

1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one (PubChem CID 167029267) has the molecular formula C75H95Cl2N9O4 and a molecular weight of 1257.55 g/mol. Its IUPAC name is 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one.

Molecular Properties

Compound Name1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one
PubChem CID167029267
Molecular FormulaC75H95Cl2N9O4
Molecular Weight1257.55 g/mol
Exact Mass1255.69
IUPAC Name1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(=O)CCCCCCCCCCCCCc2cccc(-c3c(C)nn4c(N5CCN(CCO)CC5)cc(-c5ccccc5)nc34)c2)CC1
InChIInChI=1S/C75H95Cl2N9O4/c1-8-90-67-53-61(73(3,4)5)34-39-65(67)70-79-74(6,59-30-35-62(76)36-31-59)75(7,60-32-37-63(77)38-33-60)85(70)72(89)84-48-44-81(45-49-84)41-40-64(88)29-22-17-15-13-11-9-10-12-14-16-19-24-56-25-23-28-58(52-56)69-55(2)80-86-68(83-46-42-82(43-47-83)50-51-87)54-66(78-71(69)86)57-26-20-18-21-27-57/h18,20-21,23,25-28,30-39,52-54,87H,8-17,19,22,24,29,40-51H2,1-7H3/t74-,75+/m0/s1
InChIKeyLDYJLXNDQGIZMX-ICUSYIOZSA-N
XLogP16.00
TPSA122.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.55
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one?
The IUPAC name of 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one (CID 167029267) is 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one.
What is the SMILES notation for 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one?
The canonical SMILES for 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC(=O)CCCCCCCCCCCCCc2cccc(-c3c(C)nn4c(N5CCN(CCO)CC5)cc(-c5ccccc5)nc34)c2)CC1.
What is the InChIKey of 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one?
The InChIKey is LDYJLXNDQGIZMX-ICUSYIOZSA-N. The full InChI is InChI=1S/C75H95Cl2N9O4/c1-8-90-67-53-61(73(3,4)5)34-39-65(67)70-79-74(6,59-30-35-62(76)36-31-59)75(7,60-32-37-63(77)38-33-60)85(70)72(89)84-48-44-81(45-49-84)41-40-64(88)29-22-17-15-13-11-9-10-12-14-16-19-24-56-25-23-28-58(52-56)69-55(2)80-86-68(83-46-42-82(43-47-83)50-51-87)54-66(78-71(69)86)57-26-20-18-21-27-57/h18,20-21,23,25-28,30-39,52-54,87H,8-17,19,22,24,29,40-51H2,1-7H3/t74-,75+/m0/s1.
What are the key properties of 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one?
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one has a molecular weight of 1257.55 g/mol, XLogP of 16.00, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-16-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]hexadecan-3-one is sourced from PubChem (CID 167029267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).