(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

C30H35N3O4 — CID 45360555

IUPAC(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
SMILESCOc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(-c4ccccc4)cc3)[C@@H]2O)CC1
InChIInChI=1S/C30H35N3O4/c1-35-25-10-6-5-9-24(25)32-15-17-33(18-16-32)28-29(34)27(26-20-36-30(28)37-26)31-19-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,26-31,34H,15-20H2,1H3/t26-,27-,28-,29+,30-/m1/s1
InChIKeyLCAJLEJSSUNEAC-PZXNIVHWSA-N
MW501.63 g/mol
LogP3.13
Rot. Bonds7

About (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

(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 (PubChem CID 45360555) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45360555
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(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
SMILESCOc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(-c4ccccc4)cc3)[C@@H]2O)CC1
InChIInChI=1S/C30H35N3O4/c1-35-25-10-6-5-9-24(25)32-15-17-33(18-16-32)28-29(34)27(26-20-36-30(28)37-26)31-19-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,26-31,34H,15-20H2,1H3/t26-,27-,28-,29+,30-/m1/s1
InChIKeyLCAJLEJSSUNEAC-PZXNIVHWSA-N
XLogP3.13
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(-c4ccccc4)cc3)[C@@H]2O)CC1.
What is the InChIKey of (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?
The InChIKey is LCAJLEJSSUNEAC-PZXNIVHWSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-35-25-10-6-5-9-24(25)32-15-17-33(18-16-32)28-29(34)27(26-20-36-30(28)37-26)31-19-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,26-31,34H,15-20H2,1H3/t26-,27-,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.63 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45360555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).