(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid

C31H38N4O5 — CID 23501936

IUPAC(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)Cn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1
InChIInChI=1S/C31H38N4O5/c1-21(36)18-33-27-29(32-28(33)25-15-12-22(13-16-25)14-17-26(37)38)34(19-23-8-4-2-5-9-23)31(40)35(30(27)39)20-24-10-6-3-7-11-24/h12-17,23-24H,2-11,18-20H2,1H3,(H,37,38)/b17-14+
InChIKeyQATZLAPOOLQBKB-SAPNQHFASA-N
MW546.67 g/mol
LogP4.87
Rot. Bonds9

About (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid (PubChem CID 23501936) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid
PubChem CID23501936
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid
SMILESCC(=O)Cn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1
InChIInChI=1S/C31H38N4O5/c1-21(36)18-33-27-29(32-28(33)25-15-12-22(13-16-25)14-17-26(37)38)34(19-23-8-4-2-5-9-23)31(40)35(30(27)39)20-24-10-6-3-7-11-24/h12-17,23-24H,2-11,18-20H2,1H3,(H,37,38)/b17-14+
InChIKeyQATZLAPOOLQBKB-SAPNQHFASA-N
XLogP4.87
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-propylpurin-8-yl]phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 157085611
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
CID 91406260
3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
CID 90994102
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
CID 91234305
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 141267941
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate
CID 87902561
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 10234562
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
1,3-bis(cyclohexylmethyl)-8-[3-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]phenyl]-7H-purine-2,6-dione
CID 22244981
(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid
CID 152531799
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid (CID 23501936) is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid is CC(=O)Cn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1.
What is the InChIKey of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid?
The InChIKey is QATZLAPOOLQBKB-SAPNQHFASA-N. The full InChI is InChI=1S/C31H38N4O5/c1-21(36)18-33-27-29(32-28(33)25-15-12-22(13-16-25)14-17-26(37)38)34(19-23-8-4-2-5-9-23)31(40)35(30(27)39)20-24-10-6-3-7-11-24/h12-17,23-24H,2-11,18-20H2,1H3,(H,37,38)/b17-14+.
What are the key properties of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid has a molecular weight of 546.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23501936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).