(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide

C27H33N3O3 — CID 92548678

IUPAC(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1
InChIInChI=1S/C27H33N3O3/c1-2-14-29-26(32)27(18-21-10-12-22(13-11-21)24-9-6-15-28-19-24)20-30(16-17-33-27)25(31)23-7-4-3-5-8-23/h2,6,9-13,15,19,23H,1,3-5,7-8,14,16-18,20H2,(H,29,32)/t27-/m0/s1
InChIKeyNNKYWUMACGWHBH-MHZLTWQESA-N
MW447.58 g/mol
LogP3.77
Rot. Bonds7

About (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92548678) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92548678
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1
InChIInChI=1S/C27H33N3O3/c1-2-14-29-26(32)27(18-21-10-12-22(13-11-21)24-9-6-15-28-19-24)20-30(16-17-33-27)25(31)23-7-4-3-5-8-23/h2,6,9-13,15,19,23H,1,3-5,7-8,14,16-18,20H2,(H,29,32)/t27-/m0/s1
InChIKeyNNKYWUMACGWHBH-MHZLTWQESA-N
XLogP3.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-4-(pyridine-3-carbonyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92592677
(2R)-4-[(2R)-oxolane-2-carbonyl]-N-propan-2-yl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 95848988
(3S)-1-(cyclohexanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591906
4-(cyclopropanecarbonyl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-N-prop-2-enylmorpholine-2-carboxamide
CID 110232975
(3S)-1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592235
1-(cyclohexanecarbonyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231368
(2S)-4-(2-cyclohexylacetyl)-N-ethyl-2-[(4-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92592634
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
(2R)-4-(cyclohexanecarbonyl)-N-methyl-2-[(2-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92610069
N,N-dimethyl-4-(3-methylbutanoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233305
(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548710
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548557

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide (CID 92548678) is (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide is C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1.
What is the InChIKey of (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is NNKYWUMACGWHBH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-14-29-26(32)27(18-21-10-12-22(13-11-21)24-9-6-15-28-19-24)20-30(16-17-33-27)25(31)23-7-4-3-5-8-23/h2,6,9-13,15,19,23H,1,3-5,7-8,14,16-18,20H2,(H,29,32)/t27-/m0/s1.
What are the key properties of (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92548678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).