6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide

C33H38N8O3 — CID 59307246

IUPAC6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C33H38N8O3/c1-2-32(43)37-17-18-38-33(44)26-12-13-30(39-19-26)23-41(22-29-11-5-8-16-36-29)25-31(42)24-40(20-27-9-3-6-14-34-27)21-28-10-4-7-15-35-28/h2-16,19,31,42H,1,17-18,20-25H2,(H,37,43)(H,38,44)
InChIKeyAFHAABAUELLDNL-UHFFFAOYSA-N
MW594.72 g/mol
LogP2.36
Rot. Bonds17

About 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide

6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide (PubChem CID 59307246) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
PubChem CID59307246
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Name6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C33H38N8O3/c1-2-32(43)37-17-18-38-33(44)26-12-13-30(39-19-26)23-41(22-29-11-5-8-16-36-29)25-31(42)24-40(20-27-9-3-6-14-34-27)21-28-10-4-7-15-35-28/h2-16,19,31,42H,1,17-18,20-25H2,(H,37,43)(H,38,44)
InChIKeyAFHAABAUELLDNL-UHFFFAOYSA-N
XLogP2.36
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(prop-2-enoylamino)propyl]-6-pyridin-2-ylpyridine-3-carboxamide
CID 175378165
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
3-[bis(pyridin-2-ylmethyl)amino]-N-[3-[3-[bis(pyridin-2-ylmethyl)amino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]-N-[3-(prop-2-enoylamino)propyl]propanamide
CID 167328009
6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 167019978
5-[2-[[6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58841842
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
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
6-[[hepta-1,6-dien-4-yl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
CID 102576815
N-[4-(2-aminoethyl)phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
CID 134263953
[(2R)-1-[[(2R)-1-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 139489029
1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 102227069
1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
CID 138529927

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 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) is 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide is C=CC(=O)NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is AFHAABAUELLDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-2-32(43)37-17-18-38-33(44)26-12-13-30(39-19-26)23-41(22-29-11-5-8-16-36-29)25-31(42)24-40(20-27-9-3-6-14-34-27)21-28-10-4-7-15-35-28/h2-16,19,31,42H,1,17-18,20-25H2,(H,37,43)(H,38,44).
What are the key properties of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide?
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 2.36, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59307246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).