(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

C48H59N9O6 — CID 165092385

IUPAC(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1.[C-]#[N+]c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H29N5O2.C24H30N4O4/c1-4-18-7-8-29(16-18)24(30)26-20-6-5-17(2)21(15-20)19-13-22(25-3)27-23(14-19)28-9-11-31-12-10-28;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27/h5-6,13-15,18H,4,7-12,16H2,1-2H3,(H,26,30);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30)/t18-;17-/m11/s1
InChIKeyWXXOCAWHKDVHDS-BXONKRMDSA-N
MW858.06 g/mol
LogP8.56
Rot. Bonds9

About (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid

(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (PubChem CID 165092385) has the molecular formula C48H59N9O6 and a molecular weight of 858.06 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
PubChem CID165092385
Molecular FormulaC48H59N9O6
Molecular Weight858.06 g/mol
Exact Mass857.46
IUPAC Name(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1.[C-]#[N+]c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H29N5O2.C24H30N4O4/c1-4-18-7-8-29(16-18)24(30)26-20-6-5-17(2)21(15-20)19-13-22(25-3)27-23(14-19)28-9-11-31-12-10-28;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27/h5-6,13-15,18H,4,7-12,16H2,1-2H3,(H,26,30);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30)/t18-;17-/m11/s1
InChIKeyWXXOCAWHKDVHDS-BXONKRMDSA-N
XLogP8.56
TPSA157.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (CID 165092385) is (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C(=O)O)nc(N4CCOCC4)c3)c2)C1.[C-]#[N+]c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The InChIKey is WXXOCAWHKDVHDS-BXONKRMDSA-N. The full InChI is InChI=1S/C24H29N5O2.C24H30N4O4/c1-4-18-7-8-29(16-18)24(30)26-20-6-5-17(2)21(15-20)19-13-22(25-3)27-23(14-19)28-9-11-31-12-10-28;1-3-17-6-7-28(15-17)24(31)25-19-5-4-16(2)20(14-19)18-12-21(23(29)30)26-22(13-18)27-8-10-32-11-9-27/h5-6,13-15,18H,4,7-12,16H2,1-2H3,(H,26,30);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,31)(H,29,30)/t18-;17-/m11/s1.
What are the key properties of (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid has a molecular weight of 858.06 g/mol, XLogP of 8.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 165092385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).