ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

C28H38N4O4 — CID 129033820

IUPACethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1N[C@@H]1CCC[C@@H](O)C1)C(C)C
InChIInChI=1S/C28H38N4O4/c1-4-36-28(34)24-17-23(19-8-10-21(11-9-19)32-12-14-35-15-13-32)25(26(29)18(2)3)27(31-24)30-20-6-5-7-22(33)16-20/h8-11,17-18,20,22,29,33H,4-7,12-16H2,1-3H3,(H,30,31)/b29-26+/t20-,22-/m1/s1
InChIKeyQGSVHDUQENYELB-NNBZJSHOSA-N
MW494.64 g/mol
LogP4.50
Rot. Bonds8

About ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate

ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (PubChem CID 129033820) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
PubChem CID129033820
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1N[C@@H]1CCC[C@@H](O)C1)C(C)C
InChIInChI=1S/C28H38N4O4/c1-4-36-28(34)24-17-23(19-8-10-21(11-9-19)32-12-14-35-15-13-32)25(26(29)18(2)3)27(31-24)30-20-6-5-7-22(33)16-20/h8-11,17-18,20,22,29,33H,4-7,12-16H2,1-3H3,(H,30,31)/b29-26+/t20-,22-/m1/s1
InChIKeyQGSVHDUQENYELB-NNBZJSHOSA-N
XLogP4.50
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate (CID 129033820) is ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1N[C@@H]1CCC[C@@H](O)C1)C(C)C.
What is the InChIKey of ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
The InChIKey is QGSVHDUQENYELB-NNBZJSHOSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-4-36-28(34)24-17-23(19-8-10-21(11-9-19)32-12-14-35-15-13-32)25(26(29)18(2)3)27(31-24)30-20-6-5-7-22(33)16-20/h8-11,17-18,20,22,29,33H,4-7,12-16H2,1-3H3,(H,30,31)/b29-26+/t20-,22-/m1/s1.
What are the key properties of ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate?
ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1R,3R)-3-hydroxycyclohexyl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).