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

C74H93N13O9 — CID 165064443

IUPAC(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCCC(=O)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1.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
InChIInChI=1S/C26H34N4O3.C24H29N5O2.C24H30N4O4/c1-4-19-8-9-30(17-19)26(32)27-21-7-6-18(3)22(16-21)20-14-23(24(31)5-2)28-25(15-20)29-10-12-33-13-11-29;1-4-18-7-8-29(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/h6-7,14-16,19H,4-5,8-13,17H2,1-3H3,(H,27,32);5-6,13-15,18H,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)/t19-;18-;17-/m111/s1
InChIKeyRSSMQOIWGQJPLB-HQJSFREOSA-N
MW1308.64 g/mol
LogP13.31
Rot. Bonds15

About (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (PubChem CID 165064443) has the molecular formula C74H93N13O9 and a molecular weight of 1308.64 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
PubChem CID165064443
Molecular FormulaC74H93N13O9
Molecular Weight1308.64 g/mol
Exact Mass1307.72
IUPAC Name(3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid
SMILESCCC(=O)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1.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
InChIInChI=1S/C26H34N4O3.C24H29N5O2.C24H30N4O4/c1-4-19-8-9-30(17-19)26(32)27-21-7-6-18(3)22(16-21)20-14-23(24(31)5-2)28-25(15-20)29-10-12-33-13-11-29;1-4-18-7-8-29(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/h6-7,14-16,19H,4-5,8-13,17H2,1-3H3,(H,27,32);5-6,13-15,18H,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)/t19-;18-;17-/m111/s1
InChIKeyRSSMQOIWGQJPLB-HQJSFREOSA-N
XLogP13.31
TPSA231.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.64
LogP ≤ 513.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid (CID 165064443) is (3R)-3-ethyl-N-[3-(2-isocyano-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]pyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid is CCC(=O)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC)C3)ccc2C)cc(N2CCOCC2)n1.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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid?
The InChIKey is RSSMQOIWGQJPLB-HQJSFREOSA-N. The full InChI is InChI=1S/C26H34N4O3.C24H29N5O2.C24H30N4O4/c1-4-19-8-9-30(17-19)26(32)27-21-7-6-18(3)22(16-21)20-14-23(24(31)5-2)28-25(15-20)29-10-12-33-13-11-29;1-4-18-7-8-29(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/h6-7,14-16,19H,4-5,8-13,17H2,1-3H3,(H,27,32);5-6,13-15,18H,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)/t19-;18-;17-/m111/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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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 1308.64 g/mol, XLogP of 13.31, 15 rotatable bonds, 4 hydrogen bond donors, and 14 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;(3R)-3-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-6-propanoyl-4-pyridinyl)phenyl]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 165064443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).