2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide

C37H29N3O2 — CID 175900500

IUPAC2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide
SMILESO=Cc1ccccc1NC(CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C37H29N3O2/c41-23-29-7-1-2-13-31(29)39-33(37(42)40-32-14-5-11-28-12-6-22-38-36(28)32)15-4-8-24-16-17-27-19-18-25-9-3-10-26-20-21-30(24)35(27)34(25)26/h1-3,5-7,9-14,16-23,33,39H,4,8,15H2,(H,40,42)
InChIKeyHHUFWPNWCQDPPP-UHFFFAOYSA-N
MW547.66 g/mol
LogP8.39
Rot. Bonds9

About 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide

2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide (PubChem CID 175900500) has the molecular formula C37H29N3O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide.

Molecular Properties

Compound Name2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide
PubChem CID175900500
Molecular FormulaC37H29N3O2
Molecular Weight547.66 g/mol
Exact Mass547.23
IUPAC Name2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide
SMILESO=Cc1ccccc1NC(CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C37H29N3O2/c41-23-29-7-1-2-13-31(29)39-33(37(42)40-32-14-5-11-28-12-6-22-38-36(28)32)15-4-8-24-16-17-27-19-18-25-9-3-10-26-20-21-30(24)35(27)34(25)26/h1-3,5-7,9-14,16-23,33,39H,4,8,15H2,(H,40,42)
InChIKeyHHUFWPNWCQDPPP-UHFFFAOYSA-N
XLogP8.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
2-pyren-4-yl-N-quinolin-8-ylacetamide
CID 52934707
N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
CID 138529930
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
1-pyridin-2-yl-3-quinolin-8-ylurea
CID 110491789
2-ethenyl-3-ethyl-N-quinolin-8-ylpentanamide
CID 175955746
2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
2-ethyl-N-quinolin-8-ylundecanamide
CID 72712401
3-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109024907
4-pyren-1-ylbutanoic acid
CID 158173508
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765

Frequently Asked Questions

What is the IUPAC name of 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide?
The IUPAC name of 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide (CID 175900500) is 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide.
What is the SMILES notation for 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide?
The canonical SMILES for 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide is O=Cc1ccccc1NC(CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide?
The InChIKey is HHUFWPNWCQDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O2/c41-23-29-7-1-2-13-31(29)39-33(37(42)40-32-14-5-11-28-12-6-22-38-36(28)32)15-4-8-24-16-17-27-19-18-25-9-3-10-26-20-21-30(24)35(27)34(25)26/h1-3,5-7,9-14,16-23,33,39H,4,8,15H2,(H,40,42).
What are the key properties of 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide?
2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide has a molecular weight of 547.66 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylanilino)-5-pyren-1-yl-N-quinolin-8-ylpentanamide is sourced from PubChem (CID 175900500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).