cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane

C57H64N4O14 — CID 159271689

IUPACcis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane
SMILESC.O=C(O)[C@@H]1CCCCC1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/2C28H30N2O7.CH4/c2*31-14-17-11-16-9-10-29(25(33)21-7-3-4-8-22(21)28(36)37)24(23(16)12-18(17)15-32)13-30-26(34)19-5-1-2-6-20(19)27(30)35;/h2*1-2,5-6,11-12,21-22,24,31-32H,3-4,7-10,13-15H2,(H,36,37);1H4/t21?,22-,24-;21-,22+,24+;/m10./s1
InChIKeyKXUHGSUAGSMUNF-DWRNUZJYSA-N
MW1029.15 g/mol
LogP5.20
Rot. Bonds12

About cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane

cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane (PubChem CID 159271689) has the molecular formula C57H64N4O14 and a molecular weight of 1029.15 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane
PubChem CID159271689
Molecular FormulaC57H64N4O14
Molecular Weight1029.15 g/mol
Exact Mass1028.44
IUPAC Namecis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane
SMILESC.O=C(O)[C@@H]1CCCCC1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/2C28H30N2O7.CH4/c2*31-14-17-11-16-9-10-29(25(33)21-7-3-4-8-22(21)28(36)37)24(23(16)12-18(17)15-32)13-30-26(34)19-5-1-2-6-20(19)27(30)35;/h2*1-2,5-6,11-12,21-22,24,31-32H,3-4,7-10,13-15H2,(H,36,37);1H4/t21?,22-,24-;21-,22+,24+;/m10./s1
InChIKeyKXUHGSUAGSMUNF-DWRNUZJYSA-N
XLogP5.20
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.15
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane?
The IUPAC name of cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane (CID 159271689) is cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane.
What is the SMILES notation for cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane?
The canonical SMILES for cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane is C.O=C(O)[C@@H]1CCCCC1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane?
The InChIKey is KXUHGSUAGSMUNF-DWRNUZJYSA-N. The full InChI is InChI=1S/2C28H30N2O7.CH4/c2*31-14-17-11-16-9-10-29(25(33)21-7-3-4-8-22(21)28(36)37)24(23(16)12-18(17)15-32)13-30-26(34)19-5-1-2-6-20(19)27(30)35;/h2*1-2,5-6,11-12,21-22,24,31-32H,3-4,7-10,13-15H2,(H,36,37);1H4/t21?,22-,24-;21-,22+,24+;/m10./s1.
What are the key properties of cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane?
cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane has a molecular weight of 1029.15 g/mol, XLogP of 5.20, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;(1R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-6,7-bis(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 159271689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).