1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea

C19H31N3O5 — CID 54638237

IUPAC1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17-/m1/s1
InChIKeyRNIDAHWWXILMTD-IXDOHACOSA-N
MW381.47 g/mol
LogP0.55
Rot. Bonds5

About 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea

1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea (PubChem CID 54638237) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
PubChem CID54638237
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17-/m1/s1
InChIKeyRNIDAHWWXILMTD-IXDOHACOSA-N
XLogP0.55
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea (CID 54638237) is 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea is O=C(NC1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO.
What is the InChIKey of 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The InChIKey is RNIDAHWWXILMTD-IXDOHACOSA-N. The full InChI is InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea has a molecular weight of 381.47 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea is sourced from PubChem (CID 54638237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).