cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C34H33BrN4O7S — CID 175133016

IUPACcis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H33BrN4O7S/c35-25-9-10-27(46-19-11-13-37(16-19)33(43)28-15-36-18-47-28)29-24(25)12-14-38(30(40)22-7-3-4-8-23(22)34(44)45)26(29)17-39-31(41)20-5-1-2-6-21(20)32(39)42/h1-2,5-6,9-10,15,18-19,22-23,26H,3-4,7-8,11-14,16-17H2,(H,44,45)/t19?,22-,23+,26-/m1/s1
InChIKeyXHAIKZWVQSHQNX-UUDBZRDGSA-N
MW721.63 g/mol
LogP4.81
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175133016) has the molecular formula C34H33BrN4O7S and a molecular weight of 721.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175133016
Molecular FormulaC34H33BrN4O7S
Molecular Weight721.63 g/mol
Exact Mass720.13
IUPAC Namecis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H33BrN4O7S/c35-25-9-10-27(46-19-11-13-37(16-19)33(43)28-15-36-18-47-28)29-24(25)12-14-38(30(40)22-7-3-4-8-23(22)34(44)45)26(29)17-39-31(41)20-5-1-2-6-21(20)32(39)42/h1-2,5-6,9-10,15,18-19,22-23,26H,3-4,7-8,11-14,16-17H2,(H,44,45)/t19?,22-,23+,26-/m1/s1
InChIKeyXHAIKZWVQSHQNX-UUDBZRDGSA-N
XLogP4.81
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175133016) is cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Br)ccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is XHAIKZWVQSHQNX-UUDBZRDGSA-N. The full InChI is InChI=1S/C34H33BrN4O7S/c35-25-9-10-27(46-19-11-13-37(16-19)33(43)28-15-36-18-47-28)29-24(25)12-14-38(30(40)22-7-3-4-8-23(22)34(44)45)26(29)17-39-31(41)20-5-1-2-6-21(20)32(39)42/h1-2,5-6,9-10,15,18-19,22-23,26H,3-4,7-8,11-14,16-17H2,(H,44,45)/t19?,22-,23+,26-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 721.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-5-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175133016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).