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

C18H29N3O5 — CID 53382645

IUPAC1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
SMILESO=C(NC1CCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C18H29N3O5/c22-12-16-15(20-18(24)19-13-3-1-2-4-13)6-5-14(26-16)11-17(23)21-7-9-25-10-8-21/h5-6,13-16,22H,1-4,7-12H2,(H2,19,20,24)/t14-,15+,16+/m0/s1
InChIKeyXTCBEEUCKKSLMA-ARFHVFGLSA-N
MW367.45 g/mol
LogP0.16
Rot. Bonds5

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

1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea (PubChem CID 53382645) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
PubChem CID53382645
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
SMILESO=C(NC1CCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C18H29N3O5/c22-12-16-15(20-18(24)19-13-3-1-2-4-13)6-5-14(26-16)11-17(23)21-7-9-25-10-8-21/h5-6,13-16,22H,1-4,7-12H2,(H2,19,20,24)/t14-,15+,16+/m0/s1
InChIKeyXTCBEEUCKKSLMA-ARFHVFGLSA-N
XLogP0.16
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
CID 53382633
N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 53382650
1-cyclohexyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638231
1-cyclohexyl-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638234
1-cyclohexyl-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638235
2-[(2S,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
CID 54639990
1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea
CID 54640068
1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea
CID 54640070
N-cyclohexyl-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640380
N-cyclohexyl-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640384
methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382552
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea (CID 53382645) is 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea is O=C(NC1CCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO.
What is the InChIKey of 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
The InChIKey is XTCBEEUCKKSLMA-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H29N3O5/c22-12-16-15(20-18(24)19-13-3-1-2-4-13)6-5-14(26-16)11-17(23)21-7-9-25-10-8-21/h5-6,13-16,22H,1-4,7-12H2,(H2,19,20,24)/t14-,15+,16+/m0/s1.
What are the key properties of 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea?
1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea has a molecular weight of 367.45 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea is sourced from PubChem (CID 53382645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).