(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid

C23H27N5O6 — CID 163340520

IUPAC(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid
SMILESCCCn1nc(-c2ccccn2)nc1[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.O=CO
InChIInChI=1S/C22H25N5O4.CH2O2/c1-4-11-27-22(25-21(26-27)15-7-5-6-10-23-15)20-19(24-18(28)13-31-20)14-8-9-16(29-2)17(12-14)30-3;2-1-3/h5-10,12,19-20H,4,11,13H2,1-3H3,(H,24,28);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyPCCNZHLYHGWCEP-FDOHDBATSA-N
MW469.50 g/mol
LogP2.40
Rot. Bonds7

About (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid

(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid (PubChem CID 163340520) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid.

Molecular Properties

Compound Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid
PubChem CID163340520
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid
SMILESCCCn1nc(-c2ccccn2)nc1[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.O=CO
InChIInChI=1S/C22H25N5O4.CH2O2/c1-4-11-27-22(25-21(26-27)15-7-5-6-10-23-15)20-19(24-18(28)13-31-20)14-8-9-16(29-2)17(12-14)30-3;2-1-3/h5-10,12,19-20H,4,11,13H2,1-3H3,(H,24,28);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyPCCNZHLYHGWCEP-FDOHDBATSA-N
XLogP2.40
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 163306956
(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
CID 157013926
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 157015685
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one
CID 171915154
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
CID 156584705
formic acid;5-[2-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 163334744
(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
CID 157013222
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
CID 134713744
(2S,3R)-3-(3,4-dimethoxyphenyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)morpholine-2-carboxamide
CID 157015784
(2S,3R)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-5-oxomorpholine-2-carboxamide
CID 134711907
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157019253
2-[2-methoxy-4-[(4S)-3-methyl-6-oxo-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136713751

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid?
The IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid (CID 163340520) is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid.
What is the SMILES notation for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid?
The canonical SMILES for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid is CCCn1nc(-c2ccccn2)nc1[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.O=CO.
What is the InChIKey of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid?
The InChIKey is PCCNZHLYHGWCEP-FDOHDBATSA-N. The full InChI is InChI=1S/C22H25N5O4.CH2O2/c1-4-11-27-22(25-21(26-27)15-7-5-6-10-23-15)20-19(24-18(28)13-31-20)14-8-9-16(29-2)17(12-14)30-3;2-1-3/h5-10,12,19-20H,4,11,13H2,1-3H3,(H,24,28);1H,(H,2,3)/t19-,20+;/m1./s1.
What are the key properties of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid?
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid has a molecular weight of 469.50 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid is sourced from PubChem (CID 163340520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).