cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C28H30N2O7 — CID 146048118

IUPACcis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1
InChIKeyOAFSXLXCZSBCHE-XPWALMASSA-N
MW506.56 g/mol
LogP2.67
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 146048118) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID146048118
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1
InChIKeyOAFSXLXCZSBCHE-XPWALMASSA-N
XLogP2.67
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 146048118) is cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is OAFSXLXCZSBCHE-XPWALMASSA-N. The full InChI is InChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 506.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146048118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).