CID 159294611

C70H78BBrN4O8 — CID 159294611

IUPAC—
SMILESCC(C)(O)C(C)(C)O.[B]c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(C)=O)c1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(Br)c(C)c2)C1
InChIInChI=1S/C32H32N2O3.C18H16BNO2.C14H16BrNO.C6H14O2/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28;1-10(21)17-14-6-12-7-16(20-8-15(12)18(14)17)22-9-11-3-2-4-13(19)5-11;1-9-5-11(6-10(2)13(9)15)17-12-7-14(3,8-12)16-4;1-5(2,7)6(3,4)8/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3;2-5,7-8,14,17-18H,6,9H2,1H3;5-6,12H,7-8H2,1-3H3;7-8H,1-4H3/t25?,26-,30-,31+,32?;14-,17-,18+;;/m00../s1
InChIKeyDKNDMQDNOSZKGA-ILOKHAOBSA-N
MW1194.13 g/mol
LogP13.38
Rot. Bonds14

About CID 159294611

CID 159294611 (PubChem CID 159294611) has the molecular formula C70H78BBrN4O8 and a molecular weight of 1194.13 g/mol.

Molecular Properties

Compound NameCID 159294611
PubChem CID159294611
Molecular FormulaC70H78BBrN4O8
Molecular Weight1194.13 g/mol
Exact Mass1192.51
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.[B]c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(C)=O)c1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(Br)c(C)c2)C1
InChIInChI=1S/C32H32N2O3.C18H16BNO2.C14H16BrNO.C6H14O2/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28;1-10(21)17-14-6-12-7-16(20-8-15(12)18(14)17)22-9-11-3-2-4-13(19)5-11;1-9-5-11(6-10(2)13(9)15)17-12-7-14(3,8-12)16-4;1-5(2,7)6(3,4)8/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3;2-5,7-8,14,17-18H,6,9H2,1H3;5-6,12H,7-8H2,1-3H3;7-8H,1-4H3/t25?,26-,30-,31+,32?;14-,17-,18+;;/m00../s1
InChIKeyDKNDMQDNOSZKGA-ILOKHAOBSA-N
XLogP13.38
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.13
LogP ≤ 513.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
CID 132579143
CID 132579143
ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871

Frequently Asked Questions

What is the IUPAC name of CID 159294611?
The IUPAC name of CID 159294611 (CID 159294611) is not available.
What is the SMILES notation for CID 159294611?
The canonical SMILES for CID 159294611 is CC(C)(O)C(C)(C)O.[B]c1cccc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(C)=O)c1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1.[C-]#[N+]C1(C)CC(Oc2cc(C)c(Br)c(C)c2)C1.
What is the InChIKey of CID 159294611?
The InChIKey is DKNDMQDNOSZKGA-ILOKHAOBSA-N. The full InChI is InChI=1S/C32H32N2O3.C18H16BNO2.C14H16BrNO.C6H14O2/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28;1-10(21)17-14-6-12-7-16(20-8-15(12)18(14)17)22-9-11-3-2-4-13(19)5-11;1-9-5-11(6-10(2)13(9)15)17-12-7-14(3,8-12)16-4;1-5(2,7)6(3,4)8/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3;2-5,7-8,14,17-18H,6,9H2,1H3;5-6,12H,7-8H2,1-3H3;7-8H,1-4H3/t25?,26-,30-,31+,32?;14-,17-,18+;;/m00../s1.
What are the key properties of CID 159294611?
CID 159294611 has a molecular weight of 1194.13 g/mol, XLogP of 13.38, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159294611 is sourced from PubChem (CID 159294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).