(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H28N2O3S — CID 92605401

IUPAC(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)c1
InChIInChI=1S/C26H28N2O3S/c1-27(2)25(30)26(16-19-7-9-20(10-8-19)22-11-14-32-17-22)12-13-28(18-26)24(29)21-5-4-6-23(15-21)31-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3/t26-/m0/s1
InChIKeyMSMZXRPCBCNSCU-SANMLTNESA-N
MW448.59 g/mol
LogP4.59
Rot. Bonds6

About (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92605401) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92605401
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)c1
InChIInChI=1S/C26H28N2O3S/c1-27(2)25(30)26(16-19-7-9-20(10-8-19)22-11-14-32-17-22)12-13-28(18-26)24(29)21-5-4-6-23(15-21)31-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3/t26-/m0/s1
InChIKeyMSMZXRPCBCNSCU-SANMLTNESA-N
XLogP4.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92605401) is (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is COc1cccc(C(=O)N2CC[C@@](Cc3ccc(-c4ccsc4)cc3)(C(=O)N(C)C)C2)c1.
What is the InChIKey of (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is MSMZXRPCBCNSCU-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-27(2)25(30)26(16-19-7-9-20(10-8-19)22-11-14-32-17-22)12-13-28(18-26)24(29)21-5-4-6-23(15-21)31-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3/t26-/m0/s1.
What are the key properties of (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92605401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).