1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea

C23H25N5O4 — CID 71693682

IUPAC1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)Nc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C23H25N5O4/c1-27-12-11-24-20(27)13-28-19(14-29)22(32-15-21(28)30)16-7-9-18(10-8-16)26-23(31)25-17-5-3-2-4-6-17/h2-12,19,22,29H,13-15H2,1H3,(H2,25,26,31)/t19-,22-/m1/s1
InChIKeyWAKBBCINPLVYRJ-DENIHFKCSA-N
MW435.48 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea

1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea (PubChem CID 71693682) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea
PubChem CID71693682
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)Nc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C23H25N5O4/c1-27-12-11-24-20(27)13-28-19(14-29)22(32-15-21(28)30)16-7-9-18(10-8-16)26-23(31)25-17-5-3-2-4-6-17/h2-12,19,22,29H,13-15H2,1H3,(H2,25,26,31)/t19-,22-/m1/s1
InChIKeyWAKBBCINPLVYRJ-DENIHFKCSA-N
XLogP2.53
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea (CID 71693682) is 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)Nc3ccccc3)cc2)[C@H]1CO.
What is the InChIKey of 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea?
The InChIKey is WAKBBCINPLVYRJ-DENIHFKCSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-27-12-11-24-20(27)13-28-19(14-29)22(32-15-21(28)30)16-7-9-18(10-8-16)26-23(31)25-17-5-3-2-4-6-17/h2-12,19,22,29H,13-15H2,1H3,(H2,25,26,31)/t19-,22-/m1/s1.
What are the key properties of 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea?
1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea has a molecular weight of 435.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 71693682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).