(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide

C23H28N4O4 — CID 110198695

IUPAC(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C23H28N4O4/c1-16-5-6-18(12-17(16)2)25-23(29)27-15-20(31-19-4-3-7-24-14-19)13-21(27)22(28)26-8-10-30-11-9-26/h3-7,12,14,20-21H,8-11,13,15H2,1-2H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyKILHZHNKNWUUMK-SFTDATJTSA-N
MW424.50 g/mol
LogP2.61
Rot. Bonds4

About (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide

(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide (PubChem CID 110198695) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide
PubChem CID110198695
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C23H28N4O4/c1-16-5-6-18(12-17(16)2)25-23(29)27-15-20(31-19-4-3-7-24-14-19)13-21(27)22(28)26-8-10-30-11-9-26/h3-7,12,14,20-21H,8-11,13,15H2,1-2H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyKILHZHNKNWUUMK-SFTDATJTSA-N
XLogP2.61
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide (CID 110198695) is (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCOCC2)cc1C.
What is the InChIKey of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide?
The InChIKey is KILHZHNKNWUUMK-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-5-6-18(12-17(16)2)25-23(29)27-15-20(31-19-4-3-7-24-14-19)13-21(27)22(28)26-8-10-30-11-9-26/h3-7,12,14,20-21H,8-11,13,15H2,1-2H3,(H,25,29)/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide?
(2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3,4-dimethylphenyl)-2-(morpholine-4-carbonyl)-4-pyridin-3-yloxypyrrolidine-1-carboxamide is sourced from PubChem (CID 110198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).