4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol

C32H37ClN2O4 — CID 18437097

About 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol

4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol (PubChem CID 18437097) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
• PubChem CID: 18437097
• Molecular Formula: C32H37ClN2O4
• Molecular Weight: 549.11 g/mol
• Exact Mass: 548.24
• IUPAC Name: 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
• SMILES: COC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CC1(C)O
• InChI: InChI=1S/C32H37ClN2O4/c1-30(2,36)23-11-14-29-27(19-23)25(26-7-5-16-34-28(26)20-39-29)8-6-17-35-18-15-32(38-4,31(3,37)21-35)22-9-12-24(33)13-10-22/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+
• InChIKey: NAUVCBSLHXNIRP-ZNLRHDTNSA-N
• XLogP: 5.68
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.11
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol?

The IUPAC name of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol (CID 18437097) is 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol?

The canonical SMILES for 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol is COC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CC1(C)O.

What is the InChIKey of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol?

The InChIKey is NAUVCBSLHXNIRP-ZNLRHDTNSA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-30(2,36)23-11-14-29-27(19-23)25(26-7-5-16-34-28(26)20-39-29)8-6-17-35-18-15-32(38-4,31(3,37)21-35)22-9-12-24(33)13-10-22/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+.

What are the key properties of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol?

4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol has a molecular weight of 549.11 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol is sourced from PubChem (CID 18437097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).