2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one

C21H24N4O4 — CID 155508575

IUPAC2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H24N4O4/c1-23(2)13-19-20(14-11-22-24(3)12-14)25(8-9-28-19)21(27)18-10-16(26)15-6-4-5-7-17(15)29-18/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyNROYNZMGNFRANR-PMACEKPBSA-N
MW396.45 g/mol
LogP1.67
Rot. Bonds4

About 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one

2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one (PubChem CID 155508575) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one
PubChem CID155508575
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H24N4O4/c1-23(2)13-19-20(14-11-22-24(3)12-14)25(8-9-28-19)21(27)18-10-16(26)15-6-4-5-7-17(15)29-18/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyNROYNZMGNFRANR-PMACEKPBSA-N
XLogP1.67
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one?
The IUPAC name of 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one (CID 155508575) is 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one is CN(C)C[C@@H]1OCCN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one?
The InChIKey is NROYNZMGNFRANR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-23(2)13-19-20(14-11-22-24(3)12-14)25(8-9-28-19)21(27)18-10-16(26)15-6-4-5-7-17(15)29-18/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one?
2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one is sourced from PubChem (CID 155508575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).