2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide

C49H48N8O3 — CID 155068859

IUPAC2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
SMILESO=C(CCc1ccc2ccc3cccc4ccc1c2c34)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C49H48N8O3/c58-44(33-56(29-40-10-1-4-22-50-40)30-41-11-2-5-23-51-41)34-57(31-42-12-3-6-24-52-42)32-43-28-39(21-25-53-43)49(60)55-27-26-54-46(59)20-18-35-13-14-38-16-15-36-8-7-9-37-17-19-45(35)48(38)47(36)37/h1-17,19,21-25,28,44,58H,18,20,26-27,29-34H2,(H,54,59)(H,55,60)
InChIKeyXOKUUCVWBKEVII-UHFFFAOYSA-N
MW796.98 g/mol
LogP6.71
Rot. Bonds19

About 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide

2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide (PubChem CID 155068859) has the molecular formula C49H48N8O3 and a molecular weight of 796.98 g/mol. Its IUPAC name is 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
PubChem CID155068859
Molecular FormulaC49H48N8O3
Molecular Weight796.98 g/mol
Exact Mass796.38
IUPAC Name2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
SMILESO=C(CCc1ccc2ccc3cccc4ccc1c2c34)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C49H48N8O3/c58-44(33-56(29-40-10-1-4-22-50-40)30-41-11-2-5-23-51-41)34-57(31-42-12-3-6-24-52-42)32-43-28-39(21-25-53-43)49(60)55-27-26-54-46(59)20-18-35-13-14-38-16-15-36-8-7-9-37-17-19-45(35)48(38)47(36)37/h1-17,19,21-25,28,44,58H,18,20,26-27,29-34H2,(H,54,59)(H,55,60)
InChIKeyXOKUUCVWBKEVII-UHFFFAOYSA-N
XLogP6.71
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
CID 138529930
3-bromo-N-[2-(3-pyridin-2-ylpropanoylamino)ethyl]benzamide
CID 60615561
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246
zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
CID 162300896
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
2-(hydroxymethyl)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 115116136
N-[2-(propan-2-ylamino)ethyl]-2-pyridin-2-ylacetamide
CID 62658246
1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
CID 138529927
3-amino-N-(2-pyridin-2-ylethyl)benzamide
CID 24704285
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
(2,3,4,5,6-pentafluorophenyl) 4-[2-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-carbonyl]amino]ethylcarbamoyl]-7-(dimethylamino)-2-ethyl-6-methyl-7-oxoheptanoate
CID 171403393
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
CID 17154422

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide (CID 155068859) is 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide is O=C(CCc1ccc2ccc3cccc4ccc1c2c34)NCCNC(=O)c1ccnc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is XOKUUCVWBKEVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N8O3/c58-44(33-56(29-40-10-1-4-22-50-40)30-41-11-2-5-23-51-41)34-57(31-42-12-3-6-24-52-42)32-43-28-39(21-25-53-43)49(60)55-27-26-54-46(59)20-18-35-13-14-38-16-15-36-8-7-9-37-17-19-45(35)48(38)47(36)37/h1-17,19,21-25,28,44,58H,18,20,26-27,29-34H2,(H,54,59)(H,55,60).
What are the key properties of 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide?
2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 796.98 g/mol, XLogP of 6.71, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 155068859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).