4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

C35H42ClN3O4 — CID 23136988

About 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (PubChem CID 23136988) has the molecular formula C35H42ClN3O4 and a molecular weight of 604.19 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
• PubChem CID: 23136988
• Molecular Formula: C35H42ClN3O4
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.29
• IUPAC Name: 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
• SMILES: CC1(C)CN(CC/C=C2/c3cc(OCCN4CCOCC4)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H42ClN3O4/c1-34(2)25-39(16-13-35(34,40)26-7-9-27(36)10-8-26)15-4-6-29-30-5-3-14-37-32(30)24-43-33-12-11-28(23-31(29)33)42-22-19-38-17-20-41-21-18-38/h3,5-12,14,23,40H,4,13,15-22,24-25H2,1-2H3/b29-6+
• InChIKey: BVLWEWVRWWXZSR-FMSSBYAVSA-N
• XLogP: 5.78
• TPSA: 67.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?

The IUPAC name of 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (CID 23136988) is 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.

What is the SMILES notation for 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is CC1(C)CN(CC/C=C2/c3cc(OCCN4CCOCC4)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?

The InChIKey is BVLWEWVRWWXZSR-FMSSBYAVSA-N. The full InChI is InChI=1S/C35H42ClN3O4/c1-34(2)25-39(16-13-35(34,40)26-7-9-27(36)10-8-26)15-4-6-29-30-5-3-14-37-32(30)24-43-33-12-11-28(23-31(29)33)42-22-19-38-17-20-41-21-18-38/h3,5-12,14,23,40H,4,13,15-22,24-25H2,1-2H3/b29-6+.

What are the key properties of 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?

4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol has a molecular weight of 604.19 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 23136988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).