2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C32H40ClN3O3 — CID 59995744

IUPAC2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(O)N(Cc1ccc(Cl)cc1)C1CCN(CCC[C@H]2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C32H40ClN3O3/c1-22(37)36(19-23-8-11-25(33)12-9-23)26-14-17-35(20-26)16-5-7-27-28-6-4-15-34-30(28)21-39-31-13-10-24(18-29(27)31)32(2,3)38/h4,6,8-13,15,18,22,26-27,37-38H,5,7,14,16-17,19-21H2,1-3H3/t22?,26?,27-/m1/s1
InChIKeyUHYPIKISQDOTSF-IOQAHRNWSA-N
MW550.14 g/mol
LogP5.68
Rot. Bonds9

About 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 59995744) has the molecular formula C32H40ClN3O3 and a molecular weight of 550.14 g/mol. Its IUPAC name is 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID59995744
Molecular FormulaC32H40ClN3O3
Molecular Weight550.14 g/mol
Exact Mass549.28
IUPAC Name2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCC(O)N(Cc1ccc(Cl)cc1)C1CCN(CCC[C@H]2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C32H40ClN3O3/c1-22(37)36(19-23-8-11-25(33)12-9-23)26-14-17-35(20-26)16-5-7-27-28-6-4-15-34-30(28)21-39-31-13-10-24(18-29(27)31)32(2,3)38/h4,6,8-13,15,18,22,26-27,37-38H,5,7,14,16-17,19-21H2,1-3H3/t22?,26?,27-/m1/s1
InChIKeyUHYPIKISQDOTSF-IOQAHRNWSA-N
XLogP5.68
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 59995744) is 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC(O)N(Cc1ccc(Cl)cc1)C1CCN(CCC[C@H]2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1.
What is the InChIKey of 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is UHYPIKISQDOTSF-IOQAHRNWSA-N. The full InChI is InChI=1S/C32H40ClN3O3/c1-22(37)36(19-23-8-11-25(33)12-9-23)26-14-17-35(20-26)16-5-7-27-28-6-4-15-34-30(28)21-39-31-13-10-24(18-29(27)31)32(2,3)38/h4,6,8-13,15,18,22,26-27,37-38H,5,7,14,16-17,19-21H2,1-3H3/t22?,26?,27-/m1/s1.
What are the key properties of 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 550.14 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-11-[3-[3-[(4-chlorophenyl)methyl-(1-hydroxyethyl)amino]pyrrolidin-1-yl]propyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 59995744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).