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

C26H27N3O6 — CID 146048119

IUPACcis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxamide
SMILESNC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1
InChIKeyXWMQKSXJPOIISN-IOMROCGXSA-N
MW477.52 g/mol
LogP1.29
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]cyclobutane-1-carboxamide

cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxamide (PubChem CID 146048119) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 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]cyclobutane-1-carboxamide.

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]cyclobutane-1-carboxamide
PubChem CID146048119
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxamide
SMILESNC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1
InChIKeyXWMQKSXJPOIISN-IOMROCGXSA-N
XLogP1.29
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.29
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]cyclobutane-1-carboxamide?
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]cyclobutane-1-carboxamide (CID 146048119) is cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxamide.
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]cyclobutane-1-carboxamide?
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]cyclobutane-1-carboxamide is NC(=O)[C@H]1CC[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]cyclobutane-1-carboxamide?
The InChIKey is XWMQKSXJPOIISN-IOMROCGXSA-N. The full InChI is InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/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]cyclobutane-1-carboxamide?
cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-5-(2-hydroxyethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutane-1-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 1.29, 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]cyclobutane-1-carboxamide is sourced from PubChem (CID 146048119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).