(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

C25H33N3O5 — CID 28960448

IUPAC(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
SMILESCOc1ccccc1CN[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3OC)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C25H33N3O5/c1-30-19-9-5-3-7-17(19)15-26-22-21-16-32-25(33-21)23(24(22)29)28-13-11-27(12-14-28)18-8-4-6-10-20(18)31-2/h3-10,21-26,29H,11-16H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyVIUKOSWLHHEJOX-UUFXTFJOSA-N
MW455.56 g/mol
LogP1.47
Rot. Bonds7

About (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

(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 (PubChem CID 28960448) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID28960448
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(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
SMILESCOc1ccccc1CN[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3OC)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C25H33N3O5/c1-30-19-9-5-3-7-17(19)15-26-22-21-16-32-25(33-21)23(24(22)29)28-13-11-27(12-14-28)18-8-4-6-10-20(18)31-2/h3-10,21-26,29H,11-16H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyVIUKOSWLHHEJOX-UUFXTFJOSA-N
XLogP1.47
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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

(1R,2R,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181440
(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-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
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
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577214
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338230
5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-3-ol
CID 74578196
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1CN[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3OC)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (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?
The InChIKey is VIUKOSWLHHEJOX-UUFXTFJOSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-30-19-9-5-3-7-17(19)15-26-22-21-16-32-25(33-21)23(24(22)29)28-13-11-27(12-14-28)18-8-4-6-10-20(18)31-2/h3-10,21-26,29H,11-16H2,1-2H3/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.56 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 28960448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).