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

C17H22N4O5 — CID 162812369

IUPAC1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCOCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2cccc(C#N)c2)[C@@H]1O
InChIInChI=1S/C17H22N4O5/c1-24-6-5-19-14-15(22)13(12-9-25-16(14)26-12)21-17(23)20-11-4-2-3-10(7-11)8-18/h2-4,7,12-16,19,22H,5-6,9H2,1H3,(H2,20,21,23)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyXRCGGCWBYTYPPG-XFIYOXNOSA-N
MW362.39 g/mol
LogP-0.23
Rot. Bonds6

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

1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 162812369) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID162812369
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCOCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2cccc(C#N)c2)[C@@H]1O
InChIInChI=1S/C17H22N4O5/c1-24-6-5-19-14-15(22)13(12-9-25-16(14)26-12)21-17(23)20-11-4-2-3-10(7-11)8-18/h2-4,7,12-16,19,22H,5-6,9H2,1H3,(H2,20,21,23)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyXRCGGCWBYTYPPG-XFIYOXNOSA-N
XLogP-0.23
TPSA124.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 74577322
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655
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
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
1-N-(3-cyanophenyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109133078
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-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478436
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
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-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 162812369) is 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is COCCN[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NC(=O)Nc2cccc(C#N)c2)[C@@H]1O.
What is the InChIKey of 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is XRCGGCWBYTYPPG-XFIYOXNOSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-24-6-5-19-14-15(22)13(12-9-25-16(14)26-12)21-17(23)20-11-4-2-3-10(7-11)8-18/h2-4,7,12-16,19,22H,5-6,9H2,1H3,(H2,20,21,23)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 362.39 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 162812369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).