methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate

C42H41N7O6S — CID 170209617

IUPACmethyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CN(CCN(Cc2cc(C(=O)OC)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(C)=O)ccn2)c1
InChIInChI=1S/C42H41N7O6S/c1-28(51)31-11-14-43-35(19-31)24-49(26-37-21-33(13-16-45-37)42(53)55-3)18-17-48(25-36-20-32(12-15-44-36)41(52)54-2)23-34-5-4-6-38(47-34)40-46-22-39(56-40)30-9-7-29(27-50)8-10-30/h4-16,19-22,50H,17-18,23-27H2,1-3H3
InChIKeyJXRYYZGLADCFRG-UHFFFAOYSA-N
MW771.90 g/mol
LogP6.03
Rot. Bonds17

About methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate

methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 170209617) has the molecular formula C42H41N7O6S and a molecular weight of 771.90 g/mol. Its IUPAC name is methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate
PubChem CID170209617
Molecular FormulaC42H41N7O6S
Molecular Weight771.90 g/mol
Exact Mass771.28
IUPAC Namemethyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CN(CCN(Cc2cc(C(=O)OC)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(C)=O)ccn2)c1
InChIInChI=1S/C42H41N7O6S/c1-28(51)31-11-14-43-35(19-31)24-49(26-37-21-33(13-16-45-37)42(53)55-3)18-17-48(25-36-20-32(12-15-44-36)41(52)54-2)23-34-5-4-6-38(47-34)40-46-22-39(56-40)30-9-7-29(27-50)8-10-30/h4-16,19-22,50H,17-18,23-27H2,1-3H3
InChIKeyJXRYYZGLADCFRG-UHFFFAOYSA-N
XLogP6.03
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[bis[(4-carboxy-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylic acid
CID 155601174
1-[6-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyrimidin-5-ylmethyl)methanamine
CID 146606118
methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate
CID 142497568
6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carbaldehyde;1-[6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 159907913
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 3-acetylbenzoate
CID 15094405
1-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]ethanone
CID 39773387
methyl 3-[6-(2-amino-3-hydroxypropyl)-2-pyridinyl]benzoate;hydrochloride
CID 170893443
methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 67185811
methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 86638374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate (CID 170209617) is methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(CN(CCN(Cc2cc(C(=O)OC)ccn2)Cc2cccc(-c3ncc(-c4ccc(CO)cc4)s3)n2)Cc2cc(C(C)=O)ccn2)c1.
What is the InChIKey of methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is JXRYYZGLADCFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N7O6S/c1-28(51)31-11-14-43-35(19-31)24-49(26-37-21-33(13-16-45-37)42(53)55-3)18-17-48(25-36-20-32(12-15-44-36)41(52)54-2)23-34-5-4-6-38(47-34)40-46-22-39(56-40)30-9-7-29(27-50)8-10-30/h4-16,19-22,50H,17-18,23-27H2,1-3H3.
What are the key properties of methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate?
methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 771.90 g/mol, XLogP of 6.03, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-acetyl-2-pyridinyl)methyl-[(4-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl-[[6-[5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 170209617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).