CID 160882478

C114H163BN12NaO13 — CID 160882478

IUPAC—
SMILESCC(=O)OOC(C)=O.CCN(c1cc(-c2ccc(CN3CCN(CCN(CCC45CC6CC(CC(C6)C4)C5)CCC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCN(CCN)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=CCC12CC3CC(CC(C3)C1)C2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C60H86N6O3.C36H50N6O3.C12H18O.C4H6O4.C2H3BO2.Na/c1-5-66(53-10-22-69-23-11-53)56-32-52(31-54(43(56)4)57(67)61-39-55-41(2)24-42(3)62-58(55)68)51-8-6-44(7-9-51)40-65-20-18-64(19-21-65)17-16-63(14-12-59-33-45-25-46(34-59)27-47(26-45)35-59)15-13-60-36-48-28-49(37-60)30-50(29-48)38-60;1-5-42(31-10-18-45-19-11-31)34-22-30(29-8-6-28(7-9-29)24-41-16-14-40(13-12-37)15-17-41)21-32(27(34)4)35(43)38-23-33-25(2)20-26(3)39-36(33)44;13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-3(5)7-8-4(2)6;1-2(4)5-3;/h6-9,24,31-32,45-50,53H,5,10-23,25-30,33-40H2,1-4H3,(H,61,67)(H,62,68);6-9,20-22,31H,5,10-19,23-24,37H2,1-4H3,(H,38,43)(H,39,44);2,9-11H,1,3-8H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyNUEQIMASTZCHPZ-UHFFFAOYSA-N
MW1943.43 g/mol
LogP13.97
Rot. Bonds31

About CID 160882478

CID 160882478 (PubChem CID 160882478) has the molecular formula C114H163BN12NaO13 and a molecular weight of 1943.43 g/mol.

Molecular Properties

Compound NameCID 160882478
PubChem CID160882478
Molecular FormulaC114H163BN12NaO13
Molecular Weight1943.43 g/mol
Exact Mass1942.25
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CCN(c1cc(-c2ccc(CN3CCN(CCN(CCC45CC6CC(CC(C6)C4)C5)CCC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCN(CCN)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=CCC12CC3CC(CC(C3)C1)C2.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C60H86N6O3.C36H50N6O3.C12H18O.C4H6O4.C2H3BO2.Na/c1-5-66(53-10-22-69-23-11-53)56-32-52(31-54(43(56)4)57(67)61-39-55-41(2)24-42(3)62-58(55)68)51-8-6-44(7-9-51)40-65-20-18-64(19-21-65)17-16-63(14-12-59-33-45-25-46(34-59)27-47(26-45)35-59)15-13-60-36-48-28-49(37-60)30-50(29-48)38-60;1-5-42(31-10-18-45-19-11-31)34-22-30(29-8-6-28(7-9-29)24-41-16-14-40(13-12-37)15-17-41)21-32(27(34)4)35(43)38-23-33-25(2)20-26(3)39-36(33)44;13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-3(5)7-8-4(2)6;1-2(4)5-3;/h6-9,24,31-32,45-50,53H,5,10-23,25-30,33-40H2,1-4H3,(H,61,67)(H,62,68);6-9,20-22,31H,5,10-19,23-24,37H2,1-4H3,(H,38,43)(H,39,44);2,9-11H,1,3-8H2;1-2H3;1H3;/q;;;;-1;+1
InChIKeyNUEQIMASTZCHPZ-UHFFFAOYSA-N
XLogP13.97
TPSA287.05 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.43
LogP ≤ 513.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 159854255
CID 159854255
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methylbenzamide
CID 70874928
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872589
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
CID 170420540
3-[(4-acetamidocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872509
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide
CID 126487192
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-[oxan-4-yl(1,1,2,2,2-pentadeuterioethyl)amino]benzamide
CID 71465172
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319

Frequently Asked Questions

What is the IUPAC name of CID 160882478?
The IUPAC name of CID 160882478 (CID 160882478) is not available.
What is the SMILES notation for CID 160882478?
The canonical SMILES for CID 160882478 is CC(=O)OOC(C)=O.CCN(c1cc(-c2ccc(CN3CCN(CCN(CCC45CC6CC(CC(C6)C4)C5)CCC45CC6CC(CC(C6)C4)C5)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc(CN3CCN(CCN)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.O=CCC12CC3CC(CC(C3)C1)C2.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160882478?
The InChIKey is NUEQIMASTZCHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N6O3.C36H50N6O3.C12H18O.C4H6O4.C2H3BO2.Na/c1-5-66(53-10-22-69-23-11-53)56-32-52(31-54(43(56)4)57(67)61-39-55-41(2)24-42(3)62-58(55)68)51-8-6-44(7-9-51)40-65-20-18-64(19-21-65)17-16-63(14-12-59-33-45-25-46(34-59)27-47(26-45)35-59)15-13-60-36-48-28-49(37-60)30-50(29-48)38-60;1-5-42(31-10-18-45-19-11-31)34-22-30(29-8-6-28(7-9-29)24-41-16-14-40(13-12-37)15-17-41)21-32(27(34)4)35(43)38-23-33-25(2)20-26(3)39-36(33)44;13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;1-3(5)7-8-4(2)6;1-2(4)5-3;/h6-9,24,31-32,45-50,53H,5,10-23,25-30,33-40H2,1-4H3,(H,61,67)(H,62,68);6-9,20-22,31H,5,10-19,23-24,37H2,1-4H3,(H,38,43)(H,39,44);2,9-11H,1,3-8H2;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 160882478?
CID 160882478 has a molecular weight of 1943.43 g/mol, XLogP of 13.97, 31 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160882478 is sourced from PubChem (CID 160882478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).