1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea

C17H30N4O4 — CID 54640068

IUPAC1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO
InChIInChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m0/s1
InChIKeyAVCGIXMUPLIHTE-SOUVJXGZSA-N
MW354.45 g/mol
LogP-0.46
Rot. Bonds6

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

1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea (PubChem CID 54640068) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea
PubChem CID54640068
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea
SMILESCCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO
InChIInChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m0/s1
InChIKeyAVCGIXMUPLIHTE-SOUVJXGZSA-N
XLogP-0.46
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.46
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-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea?
The IUPAC name of 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea (CID 54640068) is 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea.
What is the SMILES notation for 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea?
The canonical SMILES for 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea is CCCNC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO.
What is the InChIKey of 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea?
The InChIKey is AVCGIXMUPLIHTE-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m0/s1.
What are the key properties of 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea?
1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea has a molecular weight of 354.45 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea is sourced from PubChem (CID 54640068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).