(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

C28H28N2O6 — CID 93152775

IUPAC(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3OC)C2)c1
InChIInChI=1S/C28H28N2O6/c1-33-20-7-5-6-19(13-20)28(32)30-15-22(21-8-3-4-9-24(21)34-2)23(16-30)27(31)29-14-18-10-11-25-26(12-18)36-17-35-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyRNYYFFBENLWHEH-PKTZIBPZSA-N
MW488.54 g/mol
LogP3.60
Rot. Bonds7

About (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93152775) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93152775
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3OC)C2)c1
InChIInChI=1S/C28H28N2O6/c1-33-20-7-5-6-19(13-20)28(32)30-15-22(21-8-3-4-9-24(21)34-2)23(16-30)27(31)29-14-18-10-11-25-26(12-18)36-17-35-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyRNYYFFBENLWHEH-PKTZIBPZSA-N
XLogP3.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152782
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152783
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681036
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclopropylmethyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826690

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93152775) is (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is COc1cccc(C(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3OC)C2)c1.
What is the InChIKey of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is RNYYFFBENLWHEH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-33-20-7-5-6-19(13-20)28(32)30-15-22(21-8-3-4-9-24(21)34-2)23(16-30)27(31)29-14-18-10-11-25-26(12-18)36-17-35-25/h3-13,22-23H,14-17H2,1-2H3,(H,29,31)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).