1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide

C36H43Cl2N3O6 — CID 139744616

IUPAC1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCO[C@H](CCN3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C36H43Cl2N3O6/c1-39(2)35(43)36(26-9-7-6-8-10-26)14-17-40(18-15-36)16-13-29-32(24-11-12-27(37)28(38)21-24)41(19-20-47-29)34(42)25-22-30(44-3)33(46-5)31(23-25)45-4/h6-12,21-23,29,32H,13-20H2,1-5H3/t29-,32?/m1/s1
InChIKeyKJQDURAOJAMVBY-UYEDPJPISA-N
MW684.66 g/mol
LogP6.11
Rot. Bonds10

About 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide

1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide (PubChem CID 139744616) has the molecular formula C36H43Cl2N3O6 and a molecular weight of 684.66 g/mol. Its IUPAC name is 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
PubChem CID139744616
Molecular FormulaC36H43Cl2N3O6
Molecular Weight684.66 g/mol
Exact Mass683.25
IUPAC Name1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCO[C@H](CCN3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C36H43Cl2N3O6/c1-39(2)35(43)36(26-9-7-6-8-10-26)14-17-40(18-15-36)16-13-29-32(24-11-12-27(37)28(38)21-24)41(19-20-47-29)34(42)25-22-30(44-3)33(46-5)31(23-25)45-4/h6-12,21-23,29,32H,13-20H2,1-5H3/t29-,32?/m1/s1
InChIKeyKJQDURAOJAMVBY-UYEDPJPISA-N
XLogP6.11
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide (CID 139744616) is 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide is COc1cc(C(=O)N2CCO[C@H](CCN3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is KJQDURAOJAMVBY-UYEDPJPISA-N. The full InChI is InChI=1S/C36H43Cl2N3O6/c1-39(2)35(43)36(26-9-7-6-8-10-26)14-17-40(18-15-36)16-13-29-32(24-11-12-27(37)28(38)21-24)41(19-20-47-29)34(42)25-22-30(44-3)33(46-5)31(23-25)45-4/h6-12,21-23,29,32H,13-20H2,1-5H3/t29-,32?/m1/s1.
What are the key properties of 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide?
1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 684.66 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-3-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 139744616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).