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

C21H30N4O5 — CID 54643515

IUPAC1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-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)N3CCN(C)CC3)O[C@H]2CO)c1
InChIInChI=1S/C21H30N4O5/c1-24-8-10-25(11-9-24)20(27)13-17-6-7-18(19(14-26)30-17)23-21(28)22-15-4-3-5-16(12-15)29-2/h3-7,12,17-19,26H,8-11,13-14H2,1-2H3,(H2,22,23,28)/t17-,18-,19+/m1/s1
InChIKeyKHTMSPVEUSRPBY-QRVBRYPASA-N
MW418.49 g/mol
LogP0.67
Rot. Bonds6

About 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

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 (PubChem CID 54643515) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID54643515
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-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)N3CCN(C)CC3)O[C@H]2CO)c1
InChIInChI=1S/C21H30N4O5/c1-24-8-10-25(11-9-24)20(27)13-17-6-7-18(19(14-26)30-17)23-21(28)22-15-4-3-5-16(12-15)29-2/h3-7,12,17-19,26H,8-11,13-14H2,1-2H3,(H2,22,23,28)/t17-,18-,19+/m1/s1
InChIKeyKHTMSPVEUSRPBY-QRVBRYPASA-N
XLogP0.67
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.67
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,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643517
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
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
CID 54644957
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-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide
CID 54643900
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54640793
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
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
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide
CID 54639072
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,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1.
What is the InChIKey of 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?
The InChIKey is KHTMSPVEUSRPBY-QRVBRYPASA-N. The full InChI is InChI=1S/C21H30N4O5/c1-24-8-10-25(11-9-24)20(27)13-17-6-7-18(19(14-26)30-17)23-21(28)22-15-4-3-5-16(12-15)29-2/h3-7,12,17-19,26H,8-11,13-14H2,1-2H3,(H2,22,23,28)/t17-,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.49 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54643515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).