3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide

C27H24N6O2 — CID 118728170

IUPAC3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide
SMILESO=C(CCNCCC(=O)Nc1ccc2ccc3cccnc3c2n1)Nc1ccc2ccccc2n1
InChIInChI=1S/C27H24N6O2/c34-24(31-22-11-9-18-4-1-2-6-21(18)30-22)13-16-28-17-14-25(35)32-23-12-10-20-8-7-19-5-3-15-29-26(19)27(20)33-23/h1-12,15,28H,13-14,16-17H2,(H,30,31,34)(H,32,33,35)
InChIKeyPXBLDEJCXJJMIT-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.28
Rot. Bonds8

About 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide

3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide (PubChem CID 118728170) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide.

Molecular Properties

Compound Name3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide
PubChem CID118728170
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide
SMILESO=C(CCNCCC(=O)Nc1ccc2ccc3cccnc3c2n1)Nc1ccc2ccccc2n1
InChIInChI=1S/C27H24N6O2/c34-24(31-22-11-9-18-4-1-2-6-21(18)30-22)13-16-28-17-14-25(35)32-23-12-10-20-8-7-19-5-3-15-29-26(19)27(20)33-23/h1-12,15,28H,13-14,16-17H2,(H,30,31,34)(H,32,33,35)
InChIKeyPXBLDEJCXJJMIT-UHFFFAOYSA-N
XLogP4.28
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide?
The IUPAC name of 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide (CID 118728170) is 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide.
What is the SMILES notation for 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide?
The canonical SMILES for 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide is O=C(CCNCCC(=O)Nc1ccc2ccc3cccnc3c2n1)Nc1ccc2ccccc2n1.
What is the InChIKey of 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide?
The InChIKey is PXBLDEJCXJJMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c34-24(31-22-11-9-18-4-1-2-6-21(18)30-22)13-16-28-17-14-25(35)32-23-12-10-20-8-7-19-5-3-15-29-26(19)27(20)33-23/h1-12,15,28H,13-14,16-17H2,(H,30,31,34)(H,32,33,35).
What are the key properties of 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide?
3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide has a molecular weight of 464.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(1,10-phenanthrolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide is sourced from PubChem (CID 118728170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).