CID 162167558

C30H34KN4O4 — CID 162167558

IUPAC—
SMILESCCCCc1nc(C)n(CC(=O)C(C)(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[K]
InChIInChI=1S/C30H34N4O4.K/c1-6-7-12-25-24(28(36)34(19(2)31-25)18-26(35)30(3,4)5)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-32-29(37)38-33-27;/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,32,33,37);
InChIKeyZNILXFMSINKOAD-UHFFFAOYSA-N
MW553.72 g/mol
LogP4.73
Rot. Bonds9

About CID 162167558

CID 162167558 (PubChem CID 162167558) has the molecular formula C30H34KN4O4 and a molecular weight of 553.72 g/mol.

Molecular Properties

Compound NameCID 162167558
PubChem CID162167558
Molecular FormulaC30H34KN4O4
Molecular Weight553.72 g/mol
Exact Mass553.22
IUPAC Name—
SMILESCCCCc1nc(C)n(CC(=O)C(C)(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[K]
InChIInChI=1S/C30H34N4O4.K/c1-6-7-12-25-24(28(36)34(19(2)31-25)18-26(35)30(3,4)5)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-32-29(37)38-33-27;/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,32,33,37);
InChIKeyZNILXFMSINKOAD-UHFFFAOYSA-N
XLogP4.73
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 173053131
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
CID 136622386
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
3-[2-[4-[[2-methyl-1-[(4-methylsulfinylphenyl)methyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136601129
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
CID 172803114
CID 172803114
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136660361
3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136500047
3-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677192

Frequently Asked Questions

What is the IUPAC name of CID 162167558?
The IUPAC name of CID 162167558 (CID 162167558) is not available.
What is the SMILES notation for CID 162167558?
The canonical SMILES for CID 162167558 is CCCCc1nc(C)n(CC(=O)C(C)(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[K].
What is the InChIKey of CID 162167558?
The InChIKey is ZNILXFMSINKOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4.K/c1-6-7-12-25-24(28(36)34(19(2)31-25)18-26(35)30(3,4)5)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-32-29(37)38-33-27;/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,32,33,37);.
What are the key properties of CID 162167558?
CID 162167558 has a molecular weight of 553.72 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162167558 is sourced from PubChem (CID 162167558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).