3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H20ClN5O3 — CID 139486483

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CNCC2
InChIInChI=1S/C20H20ClN5O3/c21-14-3-1-12(2-4-14)17-7-13(10-28-17)19-24-18(29-25-19)9-26-11-23-16-8-22-6-5-15(16)20(26)27/h1-4,11,13,17,22H,5-10H2/t13-,17+/m0/s1
InChIKeyFCMUQGQOHDDBSQ-SUMWQHHRSA-N
MW413.87 g/mol
LogP2.22
Rot. Bonds4

About 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 139486483) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID139486483
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CNCC2
InChIInChI=1S/C20H20ClN5O3/c21-14-3-1-12(2-4-14)17-7-13(10-28-17)19-24-18(29-25-19)9-26-11-23-16-8-22-6-5-15(16)20(26)27/h1-4,11,13,17,22H,5-10H2/t13-,17+/m0/s1
InChIKeyFCMUQGQOHDDBSQ-SUMWQHHRSA-N
XLogP2.22
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

US10710994, Example 83
CID 139494963
US10710994, Example 4
CID 155883529
US10710994, Example 48
CID 155883531
US10710994, Example 46
CID 139486445
US10710994, Example 47
CID 139486457
US10710994, Example 9
CID 139486476
US10710994, Example 49
CID 139486485
US10710994, Example 111
CID 139486488
US10710994, Example 153
CID 139486492
US10710994, Example 98
CID 139486522
US10710994, Example 128
CID 139486552
US10710994, Example 88
CID 139486560

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 139486483) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CNCC2.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FCMUQGQOHDDBSQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-14-3-1-12(2-4-14)17-7-13(10-28-17)19-24-18(29-25-19)9-26-11-23-16-8-22-6-5-15(16)20(26)27/h1-4,11,13,17,22H,5-10H2/t13-,17+/m0/s1.
What are the key properties of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 413.87 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139486483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).