4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol

C28H29ClN2O2S — CID 10300208

IUPAC4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C\CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CS2
InChIInChI=1S/C28H29ClN2O2S/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5-
InChIKeyLUMTVJXCYGHTTO-FPQMYIDKSA-N
MW493.07 g/mol
LogP6.15
Rot. Bonds5

About 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol (PubChem CID 10300208) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
PubChem CID10300208
Molecular FormulaC28H29ClN2O2S
Molecular Weight493.07 g/mol
Exact Mass492.16
IUPAC Name4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C\CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CS2
InChIInChI=1S/C28H29ClN2O2S/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5-
InChIKeyLUMTVJXCYGHTTO-FPQMYIDKSA-N
XLogP6.15
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol (CID 10300208) is 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol is COc1ccc2c(c1)/C(=C\CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CS2.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The InChIKey is LUMTVJXCYGHTTO-FPQMYIDKSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5-.
What are the key properties of 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol has a molecular weight of 493.07 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 10300208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).