5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione

C23H19N5O3 — CID 142421905

IUPAC5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione
SMILESCn1c(=O)ccc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccccc6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C23H19N5O3/c1-27-19(29)8-7-17-21(27)23(30)28(12-24-17)11-18-25-22(26-31-18)20-15-9-14(10-16(15)20)13-5-3-2-4-6-13/h2-9,12,15-16,20H,10-11H2,1H3/t15-,16+,20+/m0/s1
InChIKeyOUOJOESQQFDWPE-RZQQEMMASA-N
MW413.44 g/mol
LogP2.34
Rot. Bonds4

About 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione

5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione (PubChem CID 142421905) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione
PubChem CID142421905
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione
SMILESCn1c(=O)ccc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccccc6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C23H19N5O3/c1-27-19(29)8-7-17-21(27)23(30)28(12-24-17)11-18-25-22(26-31-18)20-15-9-14(10-16(15)20)13-5-3-2-4-6-13/h2-9,12,15-16,20H,10-11H2,1H3/t15-,16+,20+/m0/s1
InChIKeyOUOJOESQQFDWPE-RZQQEMMASA-N
XLogP2.34
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione?
The IUPAC name of 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione (CID 142421905) is 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione is Cn1c(=O)ccc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccccc6)C[C@H]54)no3)c(=O)c21.
What is the InChIKey of 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione?
The InChIKey is OUOJOESQQFDWPE-RZQQEMMASA-N. The full InChI is InChI=1S/C23H19N5O3/c1-27-19(29)8-7-17-21(27)23(30)28(12-24-17)11-18-25-22(26-31-18)20-15-9-14(10-16(15)20)13-5-3-2-4-6-13/h2-9,12,15-16,20H,10-11H2,1H3/t15-,16+,20+/m0/s1.
What are the key properties of 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione?
5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione has a molecular weight of 413.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[(1R,5R,6S)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,2-d]pyrimidine-4,6-dione is sourced from PubChem (CID 142421905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).