(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

C26H27N3O3 — CID 92574627

IUPAC(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)CCc2ccccc2)CCO1
InChIInChI=1S/C26H27N3O3/c27-25(31)26(18-21-7-4-8-23(17-21)22-11-13-28-14-12-22)19-29(15-16-32-26)24(30)10-9-20-5-2-1-3-6-20/h1-8,11-14,17H,9-10,15-16,18-19H2,(H2,27,31)/t26-/m0/s1
InChIKeyLKBUQJNVQQZHDJ-SANMLTNESA-N
MW429.52 g/mol
LogP3.01
Rot. Bonds7

About (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92574627) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92574627
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)CCc2ccccc2)CCO1
InChIInChI=1S/C26H27N3O3/c27-25(31)26(18-21-7-4-8-23(17-21)22-11-13-28-14-12-22)19-29(15-16-32-26)24(30)10-9-20-5-2-1-3-6-20/h1-8,11-14,17H,9-10,15-16,18-19H2,(H2,27,31)/t26-/m0/s1
InChIKeyLKBUQJNVQQZHDJ-SANMLTNESA-N
XLogP3.01
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-benzoyl-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92574060
(2S)-4-(3-methylbutanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92578987
(2R)-2-[(3-phenylphenyl)methyl]-4-propanoylmorpholine-2-carboxamide
CID 92585376
4-(3-methylbutanoyl)-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 110233107
(2R)-4-(2-methoxyacetyl)-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 92610806
4-butanoyl-2-[[3-(4-methylphenyl)phenyl]methyl]morpholine-2-carboxamide
CID 110233206
4-(2-ethoxybenzoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 110232994
(2S)-4-(3-methoxybenzoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92599569
4-(3-methylbutanoyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233047
(2R)-4-butanoyl-2-[(4-phenylphenyl)methyl]morpholine-2-carboxamide
CID 92586577
4-butanoyl-N,N-dimethyl-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 110233150
4-butanoyl-N-methyl-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 110233131

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide (CID 92574627) is (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)CCc2ccccc2)CCO1.
What is the InChIKey of (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is LKBUQJNVQQZHDJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N3O3/c27-25(31)26(18-21-7-4-8-23(17-21)22-11-13-28-14-12-22)19-29(15-16-32-26)24(30)10-9-20-5-2-1-3-6-20/h1-8,11-14,17H,9-10,15-16,18-19H2,(H2,27,31)/t26-/m0/s1.
What are the key properties of (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-phenylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92574627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).