(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide

C25H32N2O5 — CID 93150647

IUPAC(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O5/c1-17-8-5-6-9-19(17)25(29)27-15-21(20-14-18(31-3)10-11-23(20)32-4)22(16-27)24(28)26-12-7-13-30-2/h5-6,8-11,14,21-22H,7,12-13,15-16H2,1-4H3,(H,26,28)/t21-,22-/m1/s1
InChIKeyBTZBDMAXAUQYKU-FGZHOGPDSA-N
MW440.54 g/mol
LogP3.02
Rot. Bonds9

About (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150647) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150647
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H32N2O5/c1-17-8-5-6-9-19(17)25(29)27-15-21(20-14-18(31-3)10-11-23(20)32-4)22(16-27)24(28)26-12-7-13-30-2/h5-6,8-11,14,21-22H,7,12-13,15-16H2,1-4H3,(H,26,28)/t21-,22-/m1/s1
InChIKeyBTZBDMAXAUQYKU-FGZHOGPDSA-N
XLogP3.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150633
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688
(3S,4R)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152687
(3S,4S)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152688
(3S,4R)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150856

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93150647) is (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is BTZBDMAXAUQYKU-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17-8-5-6-9-19(17)25(29)27-15-21(20-14-18(31-3)10-11-23(20)32-4)22(16-27)24(28)26-12-7-13-30-2/h5-6,8-11,14,21-22H,7,12-13,15-16H2,1-4H3,(H,26,28)/t21-,22-/m1/s1.
What are the key properties of (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).