(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid

C22H28N4O6 — CID 163340429

IUPAC(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3cn[nH]c3C)OCC(=O)N2C2CC2)cc1.O=CO
InChIInChI=1S/C21H26N4O4.CH2O2/c1-13-15(10-22-23-13)11-24(2)21(27)20-19(14-4-8-17(28-3)9-5-14)25(16-6-7-16)18(26)12-29-20;2-1-3/h4-5,8-10,16,19-20H,6-7,11-12H2,1-3H3,(H,22,23);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyHFUCKBBSINUMEC-FDOHDBATSA-N
MW444.49 g/mol
LogP1.52
Rot. Bonds6

About (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid

(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid (PubChem CID 163340429) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid.

Molecular Properties

Compound Name(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid
PubChem CID163340429
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3cn[nH]c3C)OCC(=O)N2C2CC2)cc1.O=CO
InChIInChI=1S/C21H26N4O4.CH2O2/c1-13-15(10-22-23-13)11-24(2)21(27)20-19(14-4-8-17(28-3)9-5-14)25(16-6-7-16)18(26)12-29-20;2-1-3/h4-5,8-10,16,19-20H,6-7,11-12H2,1-3H3,(H,22,23);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyHFUCKBBSINUMEC-FDOHDBATSA-N
XLogP1.52
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid?
The IUPAC name of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid (CID 163340429) is (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid.
What is the SMILES notation for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid?
The canonical SMILES for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid is COc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3cn[nH]c3C)OCC(=O)N2C2CC2)cc1.O=CO.
What is the InChIKey of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid?
The InChIKey is HFUCKBBSINUMEC-FDOHDBATSA-N. The full InChI is InChI=1S/C21H26N4O4.CH2O2/c1-13-15(10-22-23-13)11-24(2)21(27)20-19(14-4-8-17(28-3)9-5-14)25(16-6-7-16)18(26)12-29-20;2-1-3/h4-5,8-10,16,19-20H,6-7,11-12H2,1-3H3,(H,22,23);1H,(H,2,3)/t19-,20+;/m1./s1.
What are the key properties of (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid?
(2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid has a molecular weight of 444.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-cyclopropyl-3-(4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide;formic acid is sourced from PubChem (CID 163340429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).