CID 163152371

C65H74N6O8 — CID 163152371

IUPAC—
SMILESCCc1cc2c([nH]1)N1CCNC[C@@H]1[C@@]1(CCC3(CCCC3)C1)c1ccc(c(N=C(N)N)c1)C[C@@H](CO)COc1c(OC)c(OCC[C@@H](O)/C=C/c3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1
InChIInChI=1S/C65H74N6O8/c1-3-48-35-52-45-13-9-12-42(32-45)15-23-51-58-57(54(75)36-55(79-58)44-17-21-49(73)22-18-44)60(77-31-24-50(74)20-14-41-10-5-4-6-11-41)61(76-2)59(51)78-39-43(38-72)33-46-16-19-47(34-53(46)70-63(66)67)65(28-27-64(40-65)25-7-8-26-64)56-37-68-29-30-71(56)62(52)69-48/h4-6,9-14,16-22,32,34-36,43,50,56,68-69,72-74H,3,7-8,15,23-31,33,37-40H2,1-2H3,(H4,66,67,70)/b20-14+/t43-,50-,56+,65+/m0/s1
InChIKeyNUZUIUDBFGMRAM-IAWDZYNPSA-N
MW1067.34 g/mol
LogP10.27
Rot. Bonds11

About CID 163152371

CID 163152371 (PubChem CID 163152371) has the molecular formula C65H74N6O8 and a molecular weight of 1067.34 g/mol.

Molecular Properties

Compound NameCID 163152371
PubChem CID163152371
Molecular FormulaC65H74N6O8
Molecular Weight1067.34 g/mol
Exact Mass1066.56
IUPAC Name—
SMILESCCc1cc2c([nH]1)N1CCNC[C@@H]1[C@@]1(CCC3(CCCC3)C1)c1ccc(c(N=C(N)N)c1)C[C@@H](CO)COc1c(OC)c(OCC[C@@H](O)/C=C/c3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1
InChIInChI=1S/C65H74N6O8/c1-3-48-35-52-45-13-9-12-42(32-45)15-23-51-58-57(54(75)36-55(79-58)44-17-21-49(73)22-18-44)60(77-31-24-50(74)20-14-41-10-5-4-6-11-41)61(76-2)59(51)78-39-43(38-72)33-46-16-19-47(34-53(46)70-63(66)67)65(28-27-64(40-65)25-7-8-26-64)56-37-68-29-30-71(56)62(52)69-48/h4-6,9-14,16-22,32,34-36,43,50,56,68-69,72-74H,3,7-8,15,23-31,33,37-40H2,1-2H3,(H4,66,67,70)/b20-14+/t43-,50-,56+,65+/m0/s1
InChIKeyNUZUIUDBFGMRAM-IAWDZYNPSA-N
XLogP10.27
TPSA214.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.34
LogP ≤ 510.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
CID 163127460
2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine
CID 163118174
2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine
CID 163170276
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-7-(3-hydroxypropoxy)-6-methoxychromen-4-one
CID 163136752
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one
CID 163154051
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163157879
2-(4-hydroxyphenyl)-5,7-bis(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163162639
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163171178
[8-(4-ethyl-1,17-diaza-3-azanidatetracyclo[14.3.1.17,11.02,6]henicosa-2(6),4,7,9,11(21)-pentaen-14-yn-13-yl)-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163133099
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one
CID 163169151
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163144516
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
CID 162965681

Frequently Asked Questions

What is the IUPAC name of CID 163152371?
The IUPAC name of CID 163152371 (CID 163152371) is not available.
What is the SMILES notation for CID 163152371?
The canonical SMILES for CID 163152371 is CCc1cc2c([nH]1)N1CCNC[C@@H]1[C@@]1(CCC3(CCCC3)C1)c1ccc(c(N=C(N)N)c1)C[C@@H](CO)COc1c(OC)c(OCC[C@@H](O)/C=C/c3ccccc3)c3c(=O)cc(-c4ccc(O)cc4)oc3c1CCc1cccc-2c1.
What is the InChIKey of CID 163152371?
The InChIKey is NUZUIUDBFGMRAM-IAWDZYNPSA-N. The full InChI is InChI=1S/C65H74N6O8/c1-3-48-35-52-45-13-9-12-42(32-45)15-23-51-58-57(54(75)36-55(79-58)44-17-21-49(73)22-18-44)60(77-31-24-50(74)20-14-41-10-5-4-6-11-41)61(76-2)59(51)78-39-43(38-72)33-46-16-19-47(34-53(46)70-63(66)67)65(28-27-64(40-65)25-7-8-26-64)56-37-68-29-30-71(56)62(52)69-48/h4-6,9-14,16-22,32,34-36,43,50,56,68-69,72-74H,3,7-8,15,23-31,33,37-40H2,1-2H3,(H4,66,67,70)/b20-14+/t43-,50-,56+,65+/m0/s1.
What are the key properties of CID 163152371?
CID 163152371 has a molecular weight of 1067.34 g/mol, XLogP of 10.27, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163152371 is sourced from PubChem (CID 163152371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).