1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea

C18H22N4O4 — CID 74442655

IUPAC1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
SMILESN#Cc1cccc(NC(=O)NC2C3COC(O3)C(N3CCCC3)C2O)c1
InChIInChI=1S/C18H22N4O4/c19-9-11-4-3-5-12(8-11)20-18(24)21-14-13-10-25-17(26-13)15(16(14)23)22-6-1-2-7-22/h3-5,8,13-17,23H,1-2,6-7,10H2,(H2,20,21,24)
InChIKeyUVQZEXPBCRLOEJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.63
Rot. Bonds3

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

1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea (PubChem CID 74442655) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
PubChem CID74442655
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
SMILESN#Cc1cccc(NC(=O)NC2C3COC(O3)C(N3CCCC3)C2O)c1
InChIInChI=1S/C18H22N4O4/c19-9-11-4-3-5-12(8-11)20-18(24)21-14-13-10-25-17(26-13)15(16(14)23)22-6-1-2-7-22/h3-5,8,13-17,23H,1-2,6-7,10H2,(H2,20,21,24)
InChIKeyUVQZEXPBCRLOEJ-UHFFFAOYSA-N
XLogP0.63
TPSA106.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
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
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-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 162812369
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-[(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-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314824
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyanophenyl)urea
CID 56822229
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(3-cyanophenyl)urea
CID 95593465

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea (CID 74442655) is 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea is N#Cc1cccc(NC(=O)NC2C3COC(O3)C(N3CCCC3)C2O)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
The InChIKey is UVQZEXPBCRLOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c19-9-11-4-3-5-12(8-11)20-18(24)21-14-13-10-25-17(26-13)15(16(14)23)22-6-1-2-7-22/h3-5,8,13-17,23H,1-2,6-7,10H2,(H2,20,21,24).
What are the key properties of 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea?
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea has a molecular weight of 358.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea is sourced from PubChem (CID 74442655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).