7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid

C16H22N2O3 — CID 62230506

IUPAC7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c19-15(20)9-3-1-2-6-10-17-16(21)18-11-13-7-4-5-8-14(13)12-18/h4-5,7-8H,1-3,6,9-12H2,(H,17,21)(H,19,20)
InChIKeySZEQZCVXOOMUEE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.75
Rot. Bonds7

About 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid

7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid (PubChem CID 62230506) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
PubChem CID62230506
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c19-15(20)9-3-1-2-6-10-17-16(21)18-11-13-7-4-5-8-14(13)12-18/h4-5,7-8H,1-3,6,9-12H2,(H,17,21)(H,19,20)
InChIKeySZEQZCVXOOMUEE-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen
CID 143504622
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid
CID 55050342
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
7-(thiomorpholine-4-carbonylamino)heptanoic acid
CID 61200253
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid?
The IUPAC name of 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid (CID 62230506) is 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid.
What is the SMILES notation for 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid?
The canonical SMILES for 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid?
The InChIKey is SZEQZCVXOOMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)9-3-1-2-6-10-17-16(21)18-11-13-7-4-5-8-14(13)12-18/h4-5,7-8H,1-3,6,9-12H2,(H,17,21)(H,19,20).
What are the key properties of 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid?
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid is sourced from PubChem (CID 62230506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).