3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H35N3O3 — CID 67184545

IUPAC3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCCc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C27H35N3O3/c28-27(33)22-10-4-9-21(16-22)23-17-24-11-12-25(18-23)30(24)15-14-29(26(32)19-31)13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,16,23-25,31H,5,8,11-15,17-19H2,(H2,28,33)/t23?,24-,25+
InChIKeyRBEQOHMLGWWJOC-QILAJZQNSA-N
MW449.60 g/mol
LogP2.95
Rot. Bonds10

About 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184545) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184545
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCCc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C27H35N3O3/c28-27(33)22-10-4-9-21(16-22)23-17-24-11-12-25(18-23)30(24)15-14-29(26(32)19-31)13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,16,23-25,31H,5,8,11-15,17-19H2,(H2,28,33)/t23?,24-,25+
InChIKeyRBEQOHMLGWWJOC-QILAJZQNSA-N
XLogP2.95
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184545) is 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(CCCc2ccccc2)C(=O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is RBEQOHMLGWWJOC-QILAJZQNSA-N. The full InChI is InChI=1S/C27H35N3O3/c28-27(33)22-10-4-9-21(16-22)23-17-24-11-12-25(18-23)30(24)15-14-29(26(32)19-31)13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,16,23-25,31H,5,8,11-15,17-19H2,(H2,28,33)/t23?,24-,25+.
What are the key properties of 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[(2-hydroxyacetyl)-(3-phenylpropyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).