(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C22H28N2O4 — CID 25314682

IUPAC(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-26-12-11-23-20-21(25)19(18-14-27-22(20)28-18)24-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,18-25H,11-14H2,1H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyWUELVLQEKKVLLL-CSEOROSGSA-N
MW384.48 g/mol
LogP1.53
Rot. Bonds8

About (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314682) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314682
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-26-12-11-23-20-21(25)19(18-14-27-22(20)28-18)24-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,18-25H,11-14H2,1H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyWUELVLQEKKVLLL-CSEOROSGSA-N
XLogP1.53
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314682) is (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-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-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is WUELVLQEKKVLLL-CSEOROSGSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-12-11-23-20-21(25)19(18-14-27-22(20)28-18)24-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,18-25H,11-14H2,1H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 384.48 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).