(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide

C26H27N3O4 — CID 95848975

IUPAC(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCOc1c(C)cccc1C(=O)N1CCO[C@@](Cc2ccc(-c3cccnc3)cc2)(C(N)=O)C1
InChIInChI=1S/C26H27N3O4/c1-18-5-3-7-22(23(18)32-2)24(30)29-13-14-33-26(17-29,25(27)31)15-19-8-10-20(11-9-19)21-6-4-12-28-16-21/h3-12,16H,13-15,17H2,1-2H3,(H2,27,31)/t26-/m1/s1
InChIKeyNVNHUQUTQQMNPE-AREMUKBSSA-N
MW445.52 g/mol
LogP3.00
Rot. Bonds6

About (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide

(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 95848975) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID95848975
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCOc1c(C)cccc1C(=O)N1CCO[C@@](Cc2ccc(-c3cccnc3)cc2)(C(N)=O)C1
InChIInChI=1S/C26H27N3O4/c1-18-5-3-7-22(23(18)32-2)24(30)29-13-14-33-26(17-29,25(27)31)15-19-8-10-20(11-9-19)21-6-4-12-28-16-21/h3-12,16H,13-15,17H2,1-2H3,(H2,27,31)/t26-/m1/s1
InChIKeyNVNHUQUTQQMNPE-AREMUKBSSA-N
XLogP3.00
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide (CID 95848975) is (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide is COc1c(C)cccc1C(=O)N1CCO[C@@](Cc2ccc(-c3cccnc3)cc2)(C(N)=O)C1.
What is the InChIKey of (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is NVNHUQUTQQMNPE-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-5-3-7-22(23(18)32-2)24(30)29-13-14-33-26(17-29,25(27)31)15-19-8-10-20(11-9-19)21-6-4-12-28-16-21/h3-12,16H,13-15,17H2,1-2H3,(H2,27,31)/t26-/m1/s1.
What are the key properties of (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide?
(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 95848975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).