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

C38H50ClN3O4 — CID 44517332

IUPAC4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol
SMILESCCN(CC)CCOCC1(C)CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C38H50ClN3O4/c1-6-41(7-2)22-23-45-27-37(5)26-42(21-18-38(37,44)28-12-15-30(39)16-13-28)20-9-11-31-32-10-8-19-40-34(32)25-46-35-17-14-29(24-33(31)35)36(3,4)43/h8,10-17,19,24,43-44H,6-7,9,18,20-23,25-27H2,1-5H3/b31-11+
InChIKeyPOTSWZQXTQEUHA-QFDQHJFZSA-N
MW648.29 g/mol
LogP6.63
Rot. Bonds12

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

4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol (PubChem CID 44517332) has the molecular formula C38H50ClN3O4 and a molecular weight of 648.29 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol
PubChem CID44517332
Molecular FormulaC38H50ClN3O4
Molecular Weight648.29 g/mol
Exact Mass647.35
IUPAC Name4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol
SMILESCCN(CC)CCOCC1(C)CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C38H50ClN3O4/c1-6-41(7-2)22-23-45-27-37(5)26-42(21-18-38(37,44)28-12-15-30(39)16-13-28)20-9-11-31-32-10-8-19-40-34(32)25-46-35-17-14-29(24-33(31)35)36(3,4)43/h8,10-17,19,24,43-44H,6-7,9,18,20-23,25-27H2,1-5H3/b31-11+
InChIKeyPOTSWZQXTQEUHA-QFDQHJFZSA-N
XLogP6.63
TPSA78.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.29
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol (CID 44517332) is 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol is CCN(CC)CCOCC1(C)CN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol?
The InChIKey is POTSWZQXTQEUHA-QFDQHJFZSA-N. The full InChI is InChI=1S/C38H50ClN3O4/c1-6-41(7-2)22-23-45-27-37(5)26-42(21-18-38(37,44)28-12-15-30(39)16-13-28)20-9-11-31-32-10-8-19-40-34(32)25-46-35-17-14-29(24-33(31)35)36(3,4)43/h8,10-17,19,24,43-44H,6-7,9,18,20-23,25-27H2,1-5H3/b31-11+.
What are the key properties of 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol?
4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol has a molecular weight of 648.29 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 44517332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).