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

C20H27N3O6 — CID 54640133

IUPAC1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1
InChIInChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18-/m0/s1
InChIKeyDEUGGSUTAOAWFI-BZSNNMDCSA-N
MW405.45 g/mol
LogP0.75
Rot. Bonds6

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

1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 54640133) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID54640133
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1
InChIInChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18-/m0/s1
InChIKeyDEUGGSUTAOAWFI-BZSNNMDCSA-N
XLogP0.75
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643515
1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643517
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
CID 54644957
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54639819
N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639976
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165
1-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 162847650
1-[(3S,4R,5S)-4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 125417379
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54643775
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide
CID 54642132
N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54638664
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea (CID 54640133) is 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1.
What is the InChIKey of 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is DEUGGSUTAOAWFI-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18-/m0/s1.
What are the key properties of 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea?
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 405.45 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 54640133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).