methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate

C29H33N7O7 — CID 167335532

IUPACmethyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1
InChIInChI=1S/C29H33N7O7/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3/h4-9,16-18H,10-15H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyDGANPZPHXFRTMV-UHFFFAOYSA-N
MW591.63 g/mol
LogP0.65
Rot. Bonds14

About methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate

methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate (PubChem CID 167335532) has the molecular formula C29H33N7O7 and a molecular weight of 591.63 g/mol. Its IUPAC name is methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
PubChem CID167335532
Molecular FormulaC29H33N7O7
Molecular Weight591.63 g/mol
Exact Mass591.24
IUPAC Namemethyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1
InChIInChI=1S/C29H33N7O7/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3/h4-9,16-18H,10-15H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyDGANPZPHXFRTMV-UHFFFAOYSA-N
XLogP0.65
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate
CID 90094442
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 3162283
Butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 3698876
1-[(4-Methoxycarbonyl-phenylcarbamoyl)-methyl]-2-methyl-pyridinium
CID 24746932
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
6-(Methylcarbamoyl)pyridine-3-carboxylic acid
CID 15185418
Methyl 4-[({[6-oxo-1-(2-pyridinylmethyl)-3-piperidinyl]carbonyl}amino)methyl]benzoate
CID 24790183

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate (CID 167335532) is methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1.
What is the InChIKey of methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The InChIKey is DGANPZPHXFRTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O7/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3/h4-9,16-18H,10-15H2,1-3H3,(H,30,37)(H,31,38)(H,32,39).
What are the key properties of methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate has a molecular weight of 591.63 g/mol, XLogP of 0.65, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[(5-methylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 167335532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).