5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C26H28ClN3O5 — CID 168518175

IUPAC5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)c3c2OCC3)CC1
InChIInChI=1S/C26H28ClN3O5/c1-34-13-4-10-29-11-7-16(8-12-29)28-24(31)20-15-21(27)22(19-9-14-35-23(19)20)30-25(32)17-5-2-3-6-18(17)26(30)33/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,28,31)
InChIKeyBJYQZHJLLOFODS-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.31
Rot. Bonds7

About 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 168518175) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID168518175
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)c3c2OCC3)CC1
InChIInChI=1S/C26H28ClN3O5/c1-34-13-4-10-29-11-7-16(8-12-29)28-24(31)20-15-21(27)22(19-9-14-35-23(19)20)30-25(32)17-5-2-3-6-18(17)26(30)33/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,28,31)
InChIKeyBJYQZHJLLOFODS-UHFFFAOYSA-N
XLogP3.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169325707
4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169358238
4-amino-5-chloro-N-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[1-[3-(trideuteriomethoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 162656583
5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168608767
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169376307
5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168582616
4-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
CID 157040581
4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 69401210

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 168518175) is 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)c3c2OCC3)CC1.
What is the InChIKey of 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is BJYQZHJLLOFODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-34-13-4-10-29-11-7-16(8-12-29)28-24(31)20-15-21(27)22(19-9-14-35-23(19)20)30-25(32)17-5-2-3-6-18(17)26(30)33/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,28,31).
What are the key properties of 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 168518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).