4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol

C32H36ClN3O2 — CID 66758089

IUPAC4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(CN4CCCC4)cccc3Oc3ncccc32)CC1
InChIInChI=1S/C32H36ClN3O2/c33-27-12-10-26(11-13-27)32(37)14-20-35(21-15-32)19-5-7-24-22-29-25(23-36-17-1-2-18-36)6-3-9-30(29)38-31-28(24)8-4-16-34-31/h3-4,6-13,16,37H,1-2,5,14-15,17-23H2
InChIKeyBEDPFIUJSXFLQM-UHFFFAOYSA-N
MW530.11 g/mol
LogP6.44
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (PubChem CID 66758089) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
PubChem CID66758089
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(CN4CCCC4)cccc3Oc3ncccc32)CC1
InChIInChI=1S/C32H36ClN3O2/c33-27-12-10-26(11-13-27)32(37)14-20-35(21-15-32)19-5-7-24-22-29-25(23-36-17-1-2-18-36)6-3-9-30(29)38-31-28(24)8-4-16-34-31/h3-4,6-13,16,37H,1-2,5,14-15,17-23H2
InChIKeyBEDPFIUJSXFLQM-UHFFFAOYSA-N
XLogP6.44
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 56.44
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-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (CID 66758089) is 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(CN4CCCC4)cccc3Oc3ncccc32)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
The InChIKey is BEDPFIUJSXFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c33-27-12-10-26(11-13-27)32(37)14-20-35(21-15-32)19-5-7-24-22-29-25(23-36-17-1-2-18-36)6-3-9-30(29)38-31-28(24)8-4-16-34-31/h3-4,6-13,16,37H,1-2,5,14-15,17-23H2.
What are the key properties of 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol has a molecular weight of 530.11 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[3-[7-(pyrrolidin-1-ylmethyl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 66758089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).