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

C27H30N2O4 — CID 72771092

IUPACcis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O
InChIInChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
InChIKeyYTUXAQFRBNUADX-TZRRMPRUSA-N
MW446.55 g/mol
LogP3.97
Rot. Bonds4

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

cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 72771092) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID72771092
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namecis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O
InChIInChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
InChIKeyYTUXAQFRBNUADX-TZRRMPRUSA-N
XLogP3.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 72771092) is cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YTUXAQFRBNUADX-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-5-methyl-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72771092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).