cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride

C30H36ClN3O5 — CID 175140367

IUPACcis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(OC3CCNC3)c2[C@H]1CN1Cc2ccccc2C1=O
InChIInChI=1S/C30H35N3O5.ClH/c34-28-22-8-2-1-6-20(22)17-32(28)18-25-27-19(7-5-11-26(27)38-21-12-14-31-16-21)13-15-33(25)29(35)23-9-3-4-10-24(23)30(36)37;/h1-2,5-8,11,21,23-25,31H,3-4,9-10,12-18H2,(H,36,37);1H/t21?,23-,24+,25-;/m1./s1
InChIKeyIKQZKPGGTICFJA-JJUOLDNXSA-N
MW554.09 g/mol
LogP3.82
Rot. Bonds6

About cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride

cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 175140367) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID175140367
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(OC3CCNC3)c2[C@H]1CN1Cc2ccccc2C1=O
InChIInChI=1S/C30H35N3O5.ClH/c34-28-22-8-2-1-6-20(22)17-32(28)18-25-27-19(7-5-11-26(27)38-21-12-14-31-16-21)13-15-33(25)29(35)23-9-3-4-10-24(23)30(36)37;/h1-2,5-8,11,21,23-25,31H,3-4,9-10,12-18H2,(H,36,37);1H/t21?,23-,24+,25-;/m1./s1
InChIKeyIKQZKPGGTICFJA-JJUOLDNXSA-N
XLogP3.82
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 175140367) is cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2cccc(OC3CCNC3)c2[C@H]1CN1Cc2ccccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is IKQZKPGGTICFJA-JJUOLDNXSA-N. The full InChI is InChI=1S/C30H35N3O5.ClH/c34-28-22-8-2-1-6-20(22)17-32(28)18-25-27-19(7-5-11-26(27)38-21-12-14-31-16-21)13-15-33(25)29(35)23-9-3-4-10-24(23)30(36)37;/h1-2,5-8,11,21,23-25,31H,3-4,9-10,12-18H2,(H,36,37);1H/t21?,23-,24+,25-;/m1./s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride?
cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 554.09 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 175140367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).