1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide

C26H27N3O4 — CID 42163060

IUPAC1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O
InChIInChI=1S/C26H27N3O4/c1-2-27-25(31)21-16-29(15-18-8-4-3-5-9-18)17-22(24(21)30)26(32)28-14-23-20-11-7-6-10-19(20)12-13-33-23/h3-11,16-17,23H,2,12-15H2,1H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyVPBWJWJKAWTRGF-HSZRJFAPSA-N
MW445.52 g/mol
LogP2.69
Rot. Bonds7

About 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide

1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide (PubChem CID 42163060) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
PubChem CID42163060
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O
InChIInChI=1S/C26H27N3O4/c1-2-27-25(31)21-16-29(15-18-8-4-3-5-9-18)17-22(24(21)30)26(32)28-14-23-20-11-7-6-10-19(20)12-13-33-23/h3-11,16-17,23H,2,12-15H2,1H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyVPBWJWJKAWTRGF-HSZRJFAPSA-N
XLogP2.69
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzamide
CID 2950263
N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
CID 3146897
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3720029
2-methyl-N-(3-(2-phenylmorpholino)propyl)benzamide
CID 16892490
3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide
CID 46972541
[2-(4-Fluorophenyl)morpholin-4-yl]-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 121675232
3-methyl-5-[2-[2-(trifluoromethyl)phenyl]morpholine-4-carbonyl]-1H-pyridin-4-one
CID 136522206
(E)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-phenylprop-2-enamide
CID 5337465
5-(1-azepanylcarbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide
CID 45187492
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide
CID 45188957
2-methyl-5-(2-methyl-6-phenylmorpholine-4-carbonyl)-1H-pyridin-4-one
CID 71871531
N-(isochroman-3-ylmethyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 91626554

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide (CID 42163060) is 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide is CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O.
What is the InChIKey of 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide?
The InChIKey is VPBWJWJKAWTRGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-27-25(31)21-16-29(15-18-8-4-3-5-9-18)17-22(24(21)30)26(32)28-14-23-20-11-7-6-10-19(20)12-13-33-23/h3-11,16-17,23H,2,12-15H2,1H3,(H,27,31)(H,28,32)/t23-/m1/s1.
What are the key properties of 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide?
1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 42163060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).