3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C21H23ClN6O3 — CID 139498756

IUPAC3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1CC[C@@H](n2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)C1
InChIInChI=1S/C21H23ClN6O3/c1-4-15(22)7-5-13(2)14-6-8-16(9-14)28-21(30)31-17(25-28)10-27-12-24-19-18(20(27)29)26(3)11-23-19/h4-5,7,11-12,14,16H,2,6,8-10H2,1,3H3/b7-5-,15-4+/t14-,16-/m1/s1
InChIKeyMDHPAZVPJYDUKN-IFMZWZQTSA-N
MW442.91 g/mol
LogP2.92
Rot. Bonds6

About 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 139498756) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID139498756
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1CC[C@@H](n2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)C1
InChIInChI=1S/C21H23ClN6O3/c1-4-15(22)7-5-13(2)14-6-8-16(9-14)28-21(30)31-17(25-28)10-27-12-24-19-18(20(27)29)26(3)11-23-19/h4-5,7,11-12,14,16H,2,6,8-10H2,1,3H3/b7-5-,15-4+/t14-,16-/m1/s1
InChIKeyMDHPAZVPJYDUKN-IFMZWZQTSA-N
XLogP2.92
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540717
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(8-deuterio-7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540783
3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 166688971
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-cyclobutyl-5-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134555079
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
CID 158296029
1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752194
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540887
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 139498756) is 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is C=C(/C=C\C(Cl)=C/C)[C@@H]1CC[C@@H](n2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)C1.
What is the InChIKey of 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is MDHPAZVPJYDUKN-IFMZWZQTSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-4-15(22)7-5-13(2)14-6-8-16(9-14)28-21(30)31-17(25-28)10-27-12-24-19-18(20(27)29)26(3)11-23-19/h4-5,7,11-12,14,16H,2,6,8-10H2,1,3H3/b7-5-,15-4+/t14-,16-/m1/s1.
What are the key properties of 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 442.91 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 139498756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).