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

C32H39ClN2O4 — CID 71002672

IUPAC4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
SMILESCOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCC3N=CC=CC23)CC1(C)O
InChIInChI=1S/C32H39ClN2O4/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/h5,7-14,16,19,26,28,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+
InChIKeyCUKXFWKWLQWSLY-ZNLRHDTNSA-N
MW551.13 g/mol
LogP5.36
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[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)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol (PubChem CID 71002672) has the molecular formula C32H39ClN2O4 and a molecular weight of 551.13 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
PubChem CID71002672
Molecular FormulaC32H39ClN2O4
Molecular Weight551.13 g/mol
Exact Mass550.26
IUPAC Name4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
SMILESCOC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCC3N=CC=CC23)CC1(C)O
InChIInChI=1S/C32H39ClN2O4/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/h5,7-14,16,19,26,28,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+
InChIKeyCUKXFWKWLQWSLY-ZNLRHDTNSA-N
XLogP5.36
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[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)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol (CID 71002672) is 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[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)-5,11a-dihydro-4aH-[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)-5,11a-dihydro-4aH-[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)ccc3OCC3N=CC=CC23)CC1(C)O.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol?
The InChIKey is CUKXFWKWLQWSLY-ZNLRHDTNSA-N. The full InChI is InChI=1S/C32H39ClN2O4/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/h5,7-14,16,19,26,28,36-37H,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)-5,11a-dihydro-4aH-[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)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol has a molecular weight of 551.13 g/mol, XLogP of 5.36, 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)-5,11a-dihydro-4aH-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol is sourced from PubChem (CID 71002672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).