(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide

C23H30N4O4 — CID 93152858

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)NC(C)C)C[C@H]2C(=O)NCc2ccccn2)c1OC
InChIInChI=1S/C23H30N4O4/c1-15(2)26-23(29)27-13-18(17-9-7-10-20(30-3)21(17)31-4)19(14-27)22(28)25-12-16-8-5-6-11-24-16/h5-11,15,18-19H,12-14H2,1-4H3,(H,25,28)(H,26,29)/t18-,19+/m0/s1
InChIKeyULHPPGFYEZAJLT-RBUKOAKNSA-N
MW426.52 g/mol
LogP2.55
Rot. Bonds7

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93152858) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93152858
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@@H]2CN(C(=O)NC(C)C)C[C@H]2C(=O)NCc2ccccn2)c1OC
InChIInChI=1S/C23H30N4O4/c1-15(2)26-23(29)27-13-18(17-9-7-10-20(30-3)21(17)31-4)19(14-27)22(28)25-12-16-8-5-6-11-24-16/h5-11,15,18-19H,12-14H2,1-4H3,(H,25,28)(H,26,29)/t18-,19+/m0/s1
InChIKeyULHPPGFYEZAJLT-RBUKOAKNSA-N
XLogP2.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152857
(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479057
(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 129426539
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152841
1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42681179
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide (CID 93152858) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide is COc1cccc([C@@H]2CN(C(=O)NC(C)C)C[C@H]2C(=O)NCc2ccccn2)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is ULHPPGFYEZAJLT-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15(2)26-23(29)27-13-18(17-9-7-10-20(30-3)21(17)31-4)19(14-27)22(28)25-12-16-8-5-6-11-24-16/h5-11,15,18-19H,12-14H2,1-4H3,(H,25,28)(H,26,29)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).