8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one

C20H19ClN6O3 — CID 139495072

IUPAC8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one
SMILESNC1=NC=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC12
InChIInChI=1S/C20H19ClN6O3/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)19-25-16(30-26-19)8-27-10-24-17-14(20(27)28)5-6-23-18(17)22/h1-6,10,12,14-15,17H,7-9H2,(H2,22,23)/t12-,14?,15+,17?/m0/s1
InChIKeyFEDQIVSBCTYUSF-BUTPEJBISA-N
MW426.86 g/mol
LogP2.21
Rot. Bonds4

About 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one

8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 139495072) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one
PubChem CID139495072
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one
SMILESNC1=NC=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC12
InChIInChI=1S/C20H19ClN6O3/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)19-25-16(30-26-19)8-27-10-24-17-14(20(27)28)5-6-23-18(17)22/h1-6,10,12,14-15,17H,7-9H2,(H2,22,23)/t12-,14?,15+,17?/m0/s1
InChIKeyFEDQIVSBCTYUSF-BUTPEJBISA-N
XLogP2.21
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one (CID 139495072) is 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one is NC1=NC=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC12.
What is the InChIKey of 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FEDQIVSBCTYUSF-BUTPEJBISA-N. The full InChI is InChI=1S/C20H19ClN6O3/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)19-25-16(30-26-19)8-27-10-24-17-14(20(27)28)5-6-23-18(17)22/h1-6,10,12,14-15,17H,7-9H2,(H2,22,23)/t12-,14?,15+,17?/m0/s1.
What are the key properties of 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one?
8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 426.86 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4a,8a-dihydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139495072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).