(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde

C22H25N6O4+ — CID 90146705

IUPAC(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CC[N+](C=O)(c5ccon5)C4)c3C2)cc1C
InChIInChI=1S/C22H25N6O4/c1-15-9-16(10-23-21(15)30-2)27-6-3-19-18(11-27)22(25-13-24-19)32-17-4-7-28(12-17,14-29)20-5-8-31-26-20/h5,8-10,13-14,17H,3-4,6-7,11-12H2,1-2H3/q+1/t17-,28?/m0/s1
InChIKeyYLEXEWLDCXNLEY-FQSKIORSSA-N
MW437.48 g/mol
LogP2.05
Rot. Bonds6

About (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde

(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde (PubChem CID 90146705) has the molecular formula C22H25N6O4+ and a molecular weight of 437.48 g/mol. Its IUPAC name is (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde
PubChem CID90146705
Molecular FormulaC22H25N6O4+
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CC[N+](C=O)(c5ccon5)C4)c3C2)cc1C
InChIInChI=1S/C22H25N6O4/c1-15-9-16(10-23-21(15)30-2)27-6-3-19-18(11-27)22(25-13-24-19)32-17-4-7-28(12-17,14-29)20-5-8-31-26-20/h5,8-10,13-14,17H,3-4,6-7,11-12H2,1-2H3/q+1/t17-,28?/m0/s1
InChIKeyYLEXEWLDCXNLEY-FQSKIORSSA-N
XLogP2.05
TPSA103.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde?
The IUPAC name of (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde (CID 90146705) is (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde.
What is the SMILES notation for (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde?
The canonical SMILES for (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde is COc1ncc(N2CCc3ncnc(O[C@H]4CC[N+](C=O)(c5ccon5)C4)c3C2)cc1C.
What is the InChIKey of (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde?
The InChIKey is YLEXEWLDCXNLEY-FQSKIORSSA-N. The full InChI is InChI=1S/C22H25N6O4/c1-15-9-16(10-23-21(15)30-2)27-6-3-19-18(11-27)22(25-13-24-19)32-17-4-7-28(12-17,14-29)20-5-8-31-26-20/h5,8-10,13-14,17H,3-4,6-7,11-12H2,1-2H3/q+1/t17-,28?/m0/s1.
What are the key properties of (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde?
(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde has a molecular weight of 437.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-1-(1,2-oxazol-3-yl)pyrrolidin-1-ium-1-carbaldehyde is sourced from PubChem (CID 90146705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).