1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

C24H30N4O5 — CID 74419542

IUPAC1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESCOc1ccccc1N1CCN(C2C3OCC(O3)C(NC(=O)Nc3ccccc3)C2O)CC1
InChIInChI=1S/C24H30N4O5/c1-31-18-10-6-5-9-17(18)27-11-13-28(14-12-27)21-22(29)20(19-15-32-23(21)33-19)26-24(30)25-16-7-3-2-4-8-16/h2-10,19-23,29H,11-15H2,1H3,(H2,25,26,30)
InChIKeyNFDCLEPUUVGQDO-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.49
Rot. Bonds5

About 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (PubChem CID 74419542) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
PubChem CID74419542
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESCOc1ccccc1N1CCN(C2C3OCC(O3)C(NC(=O)Nc3ccccc3)C2O)CC1
InChIInChI=1S/C24H30N4O5/c1-31-18-10-6-5-9-17(18)27-11-13-28(14-12-27)21-22(29)20(19-15-32-23(21)33-19)26-24(30)25-16-7-3-2-4-8-16/h2-10,19-23,29H,11-15H2,1H3,(H2,25,26,30)
InChIKeyNFDCLEPUUVGQDO-UHFFFAOYSA-N
XLogP1.49
TPSA95.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(1S,2S,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960448
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960538
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)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 162791096
(1R,2R,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181440
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118812
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The IUPAC name of 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (CID 74419542) is 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is COc1ccccc1N1CCN(C2C3OCC(O3)C(NC(=O)Nc3ccccc3)C2O)CC1.
What is the InChIKey of 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The InChIKey is NFDCLEPUUVGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-31-18-10-6-5-9-17(18)27-11-13-28(14-12-27)21-22(29)20(19-15-32-23(21)33-19)26-24(30)25-16-7-3-2-4-8-16/h2-10,19-23,29H,11-15H2,1H3,(H2,25,26,30).
What are the key properties of 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea has a molecular weight of 454.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is sourced from PubChem (CID 74419542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).