4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C23H25N5O2 — CID 158026128

IUPAC4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(Oc3cccc(C)c3)C[C@@H]1C)nc(=O)n2C
InChIInChI=1S/C23H25N5O2/c1-14-7-6-8-17(11-14)30-19-12-16(3)28(13-15(19)2)22-21-18(27(5)23(29)26-22)9-10-20(24-4)25-21/h6-11,15-16,19H,12-13H2,1-3,5H3/t15-,16-,19?/m0/s1
InChIKeyFGPYNIFMZRDINW-NRAVZPKASA-N
MW403.49 g/mol
LogP3.87
Rot. Bonds3

About 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 158026128) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
PubChem CID158026128
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(Oc3cccc(C)c3)C[C@@H]1C)nc(=O)n2C
InChIInChI=1S/C23H25N5O2/c1-14-7-6-8-17(11-14)30-19-12-16(3)28(13-15(19)2)22-21-18(27(5)23(29)26-22)9-10-20(24-4)25-21/h6-11,15-16,19H,12-13H2,1-3,5H3/t15-,16-,19?/m0/s1
InChIKeyFGPYNIFMZRDINW-NRAVZPKASA-N
XLogP3.87
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 158026128) is 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(Oc3cccc(C)c3)C[C@@H]1C)nc(=O)n2C.
What is the InChIKey of 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The InChIKey is FGPYNIFMZRDINW-NRAVZPKASA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-7-6-8-17(11-14)30-19-12-16(3)28(13-15(19)2)22-21-18(27(5)23(29)26-22)9-10-20(24-4)25-21/h6-11,15-16,19H,12-13H2,1-3,5H3/t15-,16-,19?/m0/s1.
What are the key properties of 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 403.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-2,5-dimethyl-4-(3-methylphenoxy)piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 158026128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).