2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide

C38H40N6O4 — CID 52914804

IUPAC2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCC5)cc4)nc3c2n1
InChIInChI=1S/C38H40N6O4/c45-37(39-29-9-13-31(14-10-29)47-25-23-43-19-1-2-20-43)33-17-7-27-5-6-28-8-18-34(42-36(28)35(27)41-33)38(46)40-30-11-15-32(16-12-30)48-26-24-44-21-3-4-22-44/h5-18H,1-4,19-26H2,(H,39,45)(H,40,46)
InChIKeySBFOAHZFNBRPAE-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.24
Rot. Bonds12

About 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 52914804) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID52914804
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC Name2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCC5)cc4)nc3c2n1
InChIInChI=1S/C38H40N6O4/c45-37(39-29-9-13-31(14-10-29)47-25-23-43-19-1-2-20-43)33-17-7-27-5-6-28-8-18-34(42-36(28)35(27)41-33)38(46)40-30-11-15-32(16-12-30)48-26-24-44-21-3-4-22-44/h5-18H,1-4,19-26H2,(H,39,45)(H,40,46)
InChIKeySBFOAHZFNBRPAE-UHFFFAOYSA-N
XLogP6.24
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide (CID 52914804) is 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide is O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCC5)cc4)nc3c2n1.
What is the InChIKey of 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is SBFOAHZFNBRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c45-37(39-29-9-13-31(14-10-29)47-25-23-43-19-1-2-20-43)33-17-7-27-5-6-28-8-18-34(42-36(28)35(27)41-33)38(46)40-30-11-15-32(16-12-30)48-26-24-44-21-3-4-22-44/h5-18H,1-4,19-26H2,(H,39,45)(H,40,46).
What are the key properties of 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 644.78 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 52914804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).