15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C32H36ClN3O5 — CID 133068008

IUPAC15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C32H36ClN3O5/c33-26-10-11-28-27(21-26)34-31(37)22-36(16-17-39-18-19-40-29-8-4-5-9-30(29)41-28)32(38)23-35-14-12-25(13-15-35)20-24-6-2-1-3-7-24/h1-11,21,25H,12-20,22-23H2,(H,34,37)
InChIKeyAOAYWONHBBAJIM-UHFFFAOYSA-N
MW578.11 g/mol
LogP5.26
Rot. Bonds4

About 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 133068008) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID133068008
Molecular FormulaC32H36ClN3O5
Molecular Weight578.11 g/mol
Exact Mass577.23
IUPAC Name15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C32H36ClN3O5/c33-26-10-11-28-27(21-26)34-31(37)22-36(16-17-39-18-19-40-29-8-4-5-9-30(29)41-28)32(38)23-35-14-12-25(13-15-35)20-24-6-2-1-3-7-24/h1-11,21,25H,12-20,22-23H2,(H,34,37)
InChIKeyAOAYWONHBBAJIM-UHFFFAOYSA-N
XLogP5.26
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 133068008) is 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is O=C1CN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is AOAYWONHBBAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c33-26-10-11-28-27(21-26)34-31(37)22-36(16-17-39-18-19-40-29-8-4-5-9-30(29)41-28)32(38)23-35-14-12-25(13-15-35)20-24-6-2-1-3-7-24/h1-11,21,25H,12-20,22-23H2,(H,34,37).
What are the key properties of 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 578.11 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 133068008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).