cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen

C23H32N2O3 — CID 143504622

IUPACcyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen
SMILESO=C(CCCCCCNC(=O)N1Cc2ccccc2C1)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C23H30N2O3.H2/c26-22(28-18-19-10-4-3-5-11-19)14-6-1-2-9-15-24-23(27)25-16-20-12-7-8-13-21(20)17-25;/h4,7-8,10-13H,1-3,5-6,9,14-18H2,(H,24,27);1H
InChIKeySVVOVPHONCEELG-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.73
Rot. Bonds9

About cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen

cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen (PubChem CID 143504622) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen
PubChem CID143504622
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen
SMILESO=C(CCCCCCNC(=O)N1Cc2ccccc2C1)OCC1=CCCC=C1.[H][H]
InChIInChI=1S/C23H30N2O3.H2/c26-22(28-18-19-10-4-3-5-11-19)14-6-1-2-9-15-24-23(27)25-16-20-12-7-8-13-21(20)17-25;/h4,7-8,10-13H,1-3,5-6,9,14-18H2,(H,24,27);1H
InChIKeySVVOVPHONCEELG-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl 7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonylamino)heptanoate;molecular hydrogen
CID 143504608
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
CID 3719162
benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 11126066
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
methyl 5-(2,3-dihydroindole-1-carbonylamino)pentanoate
CID 60591298
2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999743
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen (CID 143504622) is cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen is O=C(CCCCCCNC(=O)N1Cc2ccccc2C1)OCC1=CCCC=C1.[H][H].
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen?
The InChIKey is SVVOVPHONCEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.H2/c26-22(28-18-19-10-4-3-5-11-19)14-6-1-2-9-15-24-23(27)25-16-20-12-7-8-13-21(20)17-25;/h4,7-8,10-13H,1-3,5-6,9,14-18H2,(H,24,27);1H.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen?
cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen has a molecular weight of 384.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 7-(1,3-dihydroisoindole-2-carbonylamino)heptanoate;molecular hydrogen is sourced from PubChem (CID 143504622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).