N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide

C27H25N3O3 — CID 42277782

IUPACN-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25N3O3/c1-2-3-15-33-22-12-10-20(11-13-22)18-30(19-21-7-6-14-28-17-21)26(31)16-25-23-8-4-5-9-24(23)27(32)29-25/h4-14,17,25H,15-16,18-19H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyNBKRDKIDBJSPFG-VWLOTQADSA-N
MW439.52 g/mol
LogP3.89
Rot. Bonds8

About N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide

N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42277782) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42277782
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25N3O3/c1-2-3-15-33-22-12-10-20(11-13-22)18-30(19-21-7-6-14-28-17-21)26(31)16-25-23-8-4-5-9-24(23)27(32)29-25/h4-14,17,25H,15-16,18-19H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyNBKRDKIDBJSPFG-VWLOTQADSA-N
XLogP3.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-but-2-ynoxyphenyl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42429960
N-[(4-but-2-ynoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45224339
(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42480447
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 40535831
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 55595750
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 42248306
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
N-(4-methoxyphenyl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 110360620
N-[(4-ethylphenyl)methyl]-1-(3-phenoxypropanoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55876010
N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 71705159

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42277782) is N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide is CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is NBKRDKIDBJSPFG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-3-15-33-22-12-10-20(11-13-22)18-30(19-21-7-6-14-28-17-21)26(31)16-25-23-8-4-5-9-24(23)27(32)29-25/h4-14,17,25H,15-16,18-19H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-2-ynoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42277782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).