[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C33H37Cl3N2O5 — CID 44528986

IUPAC[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCOC(CCN3CCC(c4ccc(Cl)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C33H37Cl3N2O5/c1-40-29-18-24(19-30(41-2)31(29)42-3)32(39)38-16-17-43-33(21-38,25-6-9-27(35)28(36)20-25)12-15-37-13-10-23(11-14-37)22-4-7-26(34)8-5-22/h4-9,18-20,23H,10-17,21H2,1-3H3
InChIKeyCPOZHXWBGUMLEA-UHFFFAOYSA-N
MW648.03 g/mol
LogP7.31
Rot. Bonds9

About [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 44528986) has the molecular formula C33H37Cl3N2O5 and a molecular weight of 648.03 g/mol. Its IUPAC name is [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID44528986
Molecular FormulaC33H37Cl3N2O5
Molecular Weight648.03 g/mol
Exact Mass646.18
IUPAC Name[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCOC(CCN3CCC(c4ccc(Cl)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C33H37Cl3N2O5/c1-40-29-18-24(19-30(41-2)31(29)42-3)32(39)38-16-17-43-33(21-38,25-6-9-27(35)28(36)20-25)12-15-37-13-10-23(11-14-37)22-4-7-26(34)8-5-22/h4-9,18-20,23H,10-17,21H2,1-3H3
InChIKeyCPOZHXWBGUMLEA-UHFFFAOYSA-N
XLogP7.31
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.03
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 44528986) is [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCOC(CCN3CCC(c4ccc(Cl)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CPOZHXWBGUMLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl3N2O5/c1-40-29-18-24(19-30(41-2)31(29)42-3)32(39)38-16-17-43-33(21-38,25-6-9-27(35)28(36)20-25)12-15-37-13-10-23(11-14-37)22-4-7-26(34)8-5-22/h4-9,18-20,23H,10-17,21H2,1-3H3.
What are the key properties of [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 648.03 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 44528986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).