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

C33H40ClN3O2 — CID 18437134

IUPAC2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCCN(Cc1ccc(Cl)cc1)CC1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C33H40ClN3O2/c1-4-36(20-24-9-12-27(34)13-10-24)21-25-15-18-37(22-25)17-6-8-28-29-7-5-16-35-31(29)23-39-32-14-11-26(19-30(28)32)33(2,3)38/h5,7-14,16,19,25,38H,4,6,15,17-18,20-23H2,1-3H3/b28-8+
InChIKeyYJWHHNRCKXYKTM-YLKCYHHESA-N
MW546.16 g/mol
LogP6.52
Rot. Bonds9

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

2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 18437134) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
PubChem CID18437134
Molecular FormulaC33H40ClN3O2
Molecular Weight546.16 g/mol
Exact Mass545.28
IUPAC Name2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
SMILESCCN(Cc1ccc(Cl)cc1)CC1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C33H40ClN3O2/c1-4-36(20-24-9-12-27(34)13-10-24)21-25-15-18-37(22-25)17-6-8-28-29-7-5-16-35-31(29)23-39-32-14-11-26(19-30(28)32)33(2,3)38/h5,7-14,16,19,25,38H,4,6,15,17-18,20-23H2,1-3H3/b28-8+
InChIKeyYJWHHNRCKXYKTM-YLKCYHHESA-N
XLogP6.52
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.16
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The IUPAC name of 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 18437134) is 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.
What is the SMILES notation for 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The canonical SMILES for 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CCN(Cc1ccc(Cl)cc1)CC1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1.
What is the InChIKey of 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
The InChIKey is YJWHHNRCKXYKTM-YLKCYHHESA-N. The full InChI is InChI=1S/C33H40ClN3O2/c1-4-36(20-24-9-12-27(34)13-10-24)21-25-15-18-37(22-25)17-6-8-28-29-7-5-16-35-31(29)23-39-32-14-11-26(19-30(28)32)33(2,3)38/h5,7-14,16,19,25,38H,4,6,15,17-18,20-23H2,1-3H3/b28-8+.
What are the key properties of 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?
2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 546.16 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-[3-[3-[[(4-chlorophenyl)methyl-ethylamino]methyl]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 18437134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).