(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate

C48H30N4O10 — CID 58716229

IUPAC(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate
SMILESO=C(Nc1cccc(NC(=O)c2ccc3cc(C(=O)OCN4C(=O)c5ccccc5C4=O)ccc3c2)c1)c1ccc2cc(C(=O)OCN3C(=O)c4ccccc4C3=O)ccc2c1
InChIInChI=1S/C48H30N4O10/c53-41(31-16-12-29-22-33(18-14-27(29)20-31)47(59)61-25-51-43(55)37-8-1-2-9-38(37)44(51)56)49-35-6-5-7-36(24-35)50-42(54)32-17-13-30-23-34(19-15-28(30)21-32)48(60)62-26-52-45(57)39-10-3-4-11-40(39)46(52)58/h1-24H,25-26H2,(H,49,53)(H,50,54)
InChIKeyIHJBOGCMUXFAKS-UHFFFAOYSA-N
MW822.79 g/mol
LogP7.32
Rot. Bonds10

About (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate (PubChem CID 58716229) has the molecular formula C48H30N4O10 and a molecular weight of 822.79 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate
PubChem CID58716229
Molecular FormulaC48H30N4O10
Molecular Weight822.79 g/mol
Exact Mass822.20
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate
SMILESO=C(Nc1cccc(NC(=O)c2ccc3cc(C(=O)OCN4C(=O)c5ccccc5C4=O)ccc3c2)c1)c1ccc2cc(C(=O)OCN3C(=O)c4ccccc4C3=O)ccc2c1
InChIInChI=1S/C48H30N4O10/c53-41(31-16-12-29-22-33(18-14-27(29)20-31)47(59)61-25-51-43(55)37-8-1-2-9-38(37)44(51)56)49-35-6-5-7-36(24-35)50-42(54)32-17-13-30-23-34(19-15-28(30)21-32)48(60)62-26-52-45(57)39-10-3-4-11-40(39)46(52)58/h1-24H,25-26H2,(H,49,53)(H,50,54)
InChIKeyIHJBOGCMUXFAKS-UHFFFAOYSA-N
XLogP7.32
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.79
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate (CID 58716229) is (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate is O=C(Nc1cccc(NC(=O)c2ccc3cc(C(=O)OCN4C(=O)c5ccccc5C4=O)ccc3c2)c1)c1ccc2cc(C(=O)OCN3C(=O)c4ccccc4C3=O)ccc2c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate?
The InChIKey is IHJBOGCMUXFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O10/c53-41(31-16-12-29-22-33(18-14-27(29)20-31)47(59)61-25-51-43(55)37-8-1-2-9-38(37)44(51)56)49-35-6-5-7-36(24-35)50-42(54)32-17-13-30-23-34(19-15-28(30)21-32)48(60)62-26-52-45(57)39-10-3-4-11-40(39)46(52)58/h1-24H,25-26H2,(H,49,53)(H,50,54).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate has a molecular weight of 822.79 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 6-[[3-[[6-[(1,3-dioxoisoindol-2-yl)methoxycarbonyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 58716229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).