N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide

C40H38N4O3 — CID 11700105

IUPACN-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C40H38N4O3/c45-38(33-19-11-15-30-14-5-6-16-32(30)33)41-36-28-31(29-12-3-1-4-13-29)20-21-37(36)43-26-24-42(25-27-43)22-9-2-10-23-44-39(46)34-17-7-8-18-35(34)40(44)47/h1,3-8,11-21,28H,2,9-10,22-27H2,(H,41,45)
InChIKeyHQMXPAYDWPIZSY-UHFFFAOYSA-N
MW622.77 g/mol
LogP7.35
Rot. Bonds10

About N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide

N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide (PubChem CID 11700105) has the molecular formula C40H38N4O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide
PubChem CID11700105
Molecular FormulaC40H38N4O3
Molecular Weight622.77 g/mol
Exact Mass622.29
IUPAC NameN-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C40H38N4O3/c45-38(33-19-11-15-30-14-5-6-16-32(30)33)41-36-28-31(29-12-3-1-4-13-29)20-21-37(36)43-26-24-42(25-27-43)22-9-2-10-23-44-39(46)34-17-7-8-18-35(34)40(44)47/h1,3-8,11-21,28H,2,9-10,22-27H2,(H,41,45)
InChIKeyHQMXPAYDWPIZSY-UHFFFAOYSA-N
XLogP7.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide (CID 11700105) is N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide is O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide?
The InChIKey is HQMXPAYDWPIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O3/c45-38(33-19-11-15-30-14-5-6-16-32(30)33)41-36-28-31(29-12-3-1-4-13-29)20-21-37(36)43-26-24-42(25-27-43)22-9-2-10-23-44-39(46)34-17-7-8-18-35(34)40(44)47/h1,3-8,11-21,28H,2,9-10,22-27H2,(H,41,45).
What are the key properties of N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide?
N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperazin-1-yl]-5-phenylphenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 11700105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).