1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

C17H25N3O6 — CID 162828920

IUPAC1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C17H25N3O6/c1-23-8-7-18-14-15(21)13(12-9-25-16(14)26-12)20-17(22)19-10-3-5-11(24-2)6-4-10/h3-6,12-16,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyWVJAZBWNFJQSAO-XFIYOXNOSA-N
MW367.40 g/mol
LogP-0.09
Rot. Bonds7

About 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 162828920) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID162828920
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C17H25N3O6/c1-23-8-7-18-14-15(21)13(12-9-25-16(14)26-12)20-17(22)19-10-3-5-11(24-2)6-4-10/h3-6,12-16,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyWVJAZBWNFJQSAO-XFIYOXNOSA-N
XLogP-0.09
TPSA110.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314742
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 25314629
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796480
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796084
1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
CID 28960603
4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577224
methyl 1-[3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 74577127
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(4-methoxyphenyl)urea
CID 43596662
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314644

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (CID 162828920) is 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is COCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O.
What is the InChIKey of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is WVJAZBWNFJQSAO-XFIYOXNOSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-23-8-7-18-14-15(21)13(12-9-25-16(14)26-12)20-17(22)19-10-3-5-11(24-2)6-4-10/h3-6,12-16,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 367.40 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 162828920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).