(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

C27H35N3O3 — CID 92592634

IUPAC(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)CC2CCCCC2)CCO1
InChIInChI=1S/C27H35N3O3/c1-2-29-26(32)27(19-22-8-10-23(11-9-22)24-12-14-28-15-13-24)20-30(16-17-33-27)25(31)18-21-6-4-3-5-7-21/h8-15,21H,2-7,16-20H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeySRCZRZBYWDVULT-MHZLTWQESA-N
MW449.60 g/mol
LogP4.00
Rot. Bonds7

About (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92592634) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92592634
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)CC2CCCCC2)CCO1
InChIInChI=1S/C27H35N3O3/c1-2-29-26(32)27(19-22-8-10-23(11-9-22)24-12-14-28-15-13-24)20-30(16-17-33-27)25(31)18-21-6-4-3-5-7-21/h8-15,21H,2-7,16-20H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeySRCZRZBYWDVULT-MHZLTWQESA-N
XLogP4.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-ethyl-2-[[4-(4-fluorophenyl)phenyl]methyl]-4-(pyridine-4-carbonyl)morpholine-2-carboxamide
CID 92592685
1-(2-cyclopentylacetyl)-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232124
1-(2-cyclopentylacetyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231361
(2R)-N-ethyl-4-(pyridine-3-carbonyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92592677
(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548678
(2S)-4-(2-methoxyacetyl)-N,N-dimethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92605651
N-ethyl-4-(2-methylpropanoyl)-2-[(2-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 110232856
N-methyl-4-[2-(4-methylphenyl)acetyl]-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233019
(3R)-1-(cyclopropylmethyl)-N-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592512
(2R)-4-[(2R)-oxolane-2-carbonyl]-N-propan-2-yl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 95848988
(2R)-4-(cyclohexanecarbonyl)-N-methyl-2-[(2-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92610069
(2R)-N-cyclopropyl-4-(2,2-dimethylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92551794

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (CID 92592634) is (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is CCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)CC2CCCCC2)CCO1.
What is the InChIKey of (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is SRCZRZBYWDVULT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-29-26(32)27(19-22-8-10-23(11-9-22)24-12-14-28-15-13-24)20-30(16-17-33-27)25(31)18-21-6-4-3-5-7-21/h8-15,21H,2-7,16-20H2,1H3,(H,29,32)/t27-/m0/s1.
What are the key properties of (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92592634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).