CID 176668586

C43H62AlN5O7S — CID 176668586

IUPAC—
SMILESCC.CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.C[Al]
InChIInChI=1S/C40H53N5O7S.C2H6.CH3.Al/c1-22-16-32(53-9)31(37(47)43-22)19-42-36(46)29-17-30(26-10-15-33(41-18-26)45-20-23(2)49-24(3)21-45)35-34(25(29)4)50-40(8,51-35)27-11-13-28(14-12-27)44-38(48)52-39(5,6)7;1-2;;/h10,15-18,23-24,27-28H,11-14,19-21H2,1-9H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;1H3;
InChIKeyVGXOSCPWFIVCKN-UHFFFAOYSA-N
MW820.05 g/mol
LogP8.12
Rot. Bonds8

About CID 176668586

CID 176668586 (PubChem CID 176668586) has the molecular formula C43H62AlN5O7S and a molecular weight of 820.05 g/mol.

Molecular Properties

Compound NameCID 176668586
PubChem CID176668586
Molecular FormulaC43H62AlN5O7S
Molecular Weight820.05 g/mol
Exact Mass819.42
IUPAC Name—
SMILESCC.CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.C[Al]
InChIInChI=1S/C40H53N5O7S.C2H6.CH3.Al/c1-22-16-32(53-9)31(37(47)43-22)19-42-36(46)29-17-30(26-10-15-33(41-18-26)45-20-23(2)49-24(3)21-45)35-34(25(29)4)50-40(8,51-35)27-11-13-28(14-12-27)44-38(48)52-39(5,6)7;1-2;;/h10,15-18,23-24,27-28H,11-14,19-21H2,1-9H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;1H3;
InChIKeyVGXOSCPWFIVCKN-UHFFFAOYSA-N
XLogP8.12
TPSA144.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.05
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
CID 169220621
tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate
CID 169220590
7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 168986170
(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 168986168
2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 172549515
7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 176668577
2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 168986038
2-[4-(dimethylamino)cyclohexyl]-7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 170006530
2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 168986192
7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 170006892
2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 170007635
3-[[[7-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]amino]methyl]-6-methyl-4-methylsulfanyl-1H-pyridin-2-one
CID 170006784

Frequently Asked Questions

What is the IUPAC name of CID 176668586?
The IUPAC name of CID 176668586 (CID 176668586) is not available.
What is the SMILES notation for CID 176668586?
The canonical SMILES for CID 176668586 is CC.CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.C[Al].
What is the InChIKey of CID 176668586?
The InChIKey is VGXOSCPWFIVCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O7S.C2H6.CH3.Al/c1-22-16-32(53-9)31(37(47)43-22)19-42-36(46)29-17-30(26-10-15-33(41-18-26)45-20-23(2)49-24(3)21-45)35-34(25(29)4)50-40(8,51-35)27-11-13-28(14-12-27)44-38(48)52-39(5,6)7;1-2;;/h10,15-18,23-24,27-28H,11-14,19-21H2,1-9H3,(H,42,46)(H,43,47)(H,44,48);1-2H3;1H3;.
What are the key properties of CID 176668586?
CID 176668586 has a molecular weight of 820.05 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176668586 is sourced from PubChem (CID 176668586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).