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

C22H28N4O5 — CID 162796084

IUPAC1-[(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
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N(C)CCc3ccccn3)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C22H28N4O5/c1-26(12-10-14-5-3-4-11-23-14)19-20(27)18(17-13-30-21(19)31-17)25-22(28)24-15-6-8-16(29-2)9-7-15/h3-9,11,17-21,27H,10,12-13H2,1-2H3,(H2,24,25,28)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyFKCODJFTLYYIMU-HGJUEJDCSA-N
MW428.49 g/mol
LogP1.24
Rot. Bonds7

About 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

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 (PubChem CID 162796084) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID162796084
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1-[(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
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N(C)CCc3ccccn3)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C22H28N4O5/c1-26(12-10-14-5-3-4-11-23-14)19-20(27)18(17-13-30-21(19)31-17)25-22(28)24-15-6-8-16(29-2)9-7-15/h3-9,11,17-21,27H,10,12-13H2,1-2H3,(H2,24,25,28)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyFKCODJFTLYYIMU-HGJUEJDCSA-N
XLogP1.24
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
CID 28960603
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163134982
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25317576
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
4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577312
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
N-(4-methoxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 17408677
1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 74577322
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-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
CID 146118897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N[C@H]2[C@H](O)[C@H](N(C)CCc3ccccn3)[C@@H]3OC[C@@H]2O3)cc1.
What is the InChIKey of 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?
The InChIKey is FKCODJFTLYYIMU-HGJUEJDCSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-26(12-10-14-5-3-4-11-23-14)19-20(27)18(17-13-30-21(19)31-17)25-22(28)24-15-6-8-16(29-2)9-7-15/h3-9,11,17-21,27H,10,12-13H2,1-2H3,(H2,24,25,28)/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.49 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 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-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 162796084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).