2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C32H40ClN3O2 — CID 72617647

IUPAC2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCCN(Cc1ccc(Cl)cc1)C1CCN(CCC=C2c3cccnc3COC3C=CC(C(C)(C)O)=CC23)C1
InChIInChI=1S/C32H40ClN3O2/c1-4-36(20-23-9-12-25(33)13-10-23)26-15-18-35(21-26)17-6-8-27-28-7-5-16-34-30(28)22-38-31-14-11-24(19-29(27)31)32(2,3)37/h5,7-14,16,19,26,29,31,37H,4,6,15,17-18,20-22H2,1-3H3
InChIKeyLIKSHWWBCFDMRN-UHFFFAOYSA-N
MW534.14 g/mol
LogP5.89
Rot. Bonds8

About 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 72617647) has the molecular formula C32H40ClN3O2 and a molecular weight of 534.14 g/mol. Its IUPAC name is 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID72617647
Molecular FormulaC32H40ClN3O2
Molecular Weight534.14 g/mol
Exact Mass533.28
IUPAC Name2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCCN(Cc1ccc(Cl)cc1)C1CCN(CCC=C2c3cccnc3COC3C=CC(C(C)(C)O)=CC23)C1
InChIInChI=1S/C32H40ClN3O2/c1-4-36(20-23-9-12-25(33)13-10-23)26-15-18-35(21-26)17-6-8-27-28-7-5-16-34-30(28)22-38-31-14-11-24(19-29(27)31)32(2,3)37/h5,7-14,16,19,26,29,31,37H,4,6,15,17-18,20-22H2,1-3H3
InChIKeyLIKSHWWBCFDMRN-UHFFFAOYSA-N
XLogP5.89
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.14
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 72617647) is 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CCN(Cc1ccc(Cl)cc1)C1CCN(CCC=C2c3cccnc3COC3C=CC(C(C)(C)O)=CC23)C1.
What is the InChIKey of 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is LIKSHWWBCFDMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O2/c1-4-36(20-23-9-12-25(33)13-10-23)26-15-18-35(21-26)17-6-8-27-28-7-5-16-34-30(28)22-38-31-14-11-24(19-29(27)31)32(2,3)37/h5,7-14,16,19,26,29,31,37H,4,6,15,17-18,20-22H2,1-3H3.
What are the key properties of 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 534.14 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[3-[(4-chlorophenyl)methyl-ethylamino]pyrrolidin-1-yl]propylidene]-6a,10a-dihydro-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 72617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).