CID 172803114

C29H32N4NaO4 — CID 172803114

IUPAC—
SMILESCCCc1nc(C)n(CC2CCCCO2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[Na]
InChIInChI=1S/C29H32N4O4.Na/c1-3-8-26-25(28(34)33(19(2)30-26)18-22-9-6-7-16-36-22)17-20-12-14-21(15-13-20)23-10-4-5-11-24(23)27-31-29(35)37-32-27;/h4-5,10-15,22H,3,6-9,16-18H2,1-2H3,(H,31,32,35);
InChIKeyRDGPOHDZGZGJQP-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.29
Rot. Bonds8

About CID 172803114

CID 172803114 (PubChem CID 172803114) has the molecular formula C29H32N4NaO4 and a molecular weight of 523.59 g/mol.

Molecular Properties

Compound NameCID 172803114
PubChem CID172803114
Molecular FormulaC29H32N4NaO4
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name—
SMILESCCCc1nc(C)n(CC2CCCCO2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[Na]
InChIInChI=1S/C29H32N4O4.Na/c1-3-8-26-25(28(34)33(19(2)30-26)18-22-9-6-7-16-36-22)17-20-12-14-21(15-13-20)23-10-4-5-11-24(23)27-31-29(35)37-32-27;/h4-5,10-15,22H,3,6-9,16-18H2,1-2H3,(H,31,32,35);
InChIKeyRDGPOHDZGZGJQP-UHFFFAOYSA-N
XLogP4.29
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
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
sodium;3-[2-[4-[[1-(4-cyclobutyloxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053186
cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 159433169
CID 162167558
CID 162167558
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-[[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-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677192
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
3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392786
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936
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

Frequently Asked Questions

What is the IUPAC name of CID 172803114?
The IUPAC name of CID 172803114 (CID 172803114) is not available.
What is the SMILES notation for CID 172803114?
The canonical SMILES for CID 172803114 is CCCc1nc(C)n(CC2CCCCO2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[Na].
What is the InChIKey of CID 172803114?
The InChIKey is RDGPOHDZGZGJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4.Na/c1-3-8-26-25(28(34)33(19(2)30-26)18-22-9-6-7-16-36-22)17-20-12-14-21(15-13-20)23-10-4-5-11-24(23)27-31-29(35)37-32-27;/h4-5,10-15,22H,3,6-9,16-18H2,1-2H3,(H,31,32,35);.
What are the key properties of CID 172803114?
CID 172803114 has a molecular weight of 523.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172803114 is sourced from PubChem (CID 172803114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).