ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

C26H37N5O7 — CID 178140410

IUPACethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CNC(=O)OC)C1
InChIInChI=1S/C26H37N5O7/c1-5-38-23(33)8-10-31-9-6-7-19(15-31)28-25-17(14-27-26(34)37-4)12-21(29-30-25)24-18(16-35-2)11-20(36-3)13-22(24)32/h11-13,19,32H,5-10,14-16H2,1-4H3,(H,27,34)(H,28,30)/t19-/m1/s1
InChIKeyKWRVAXSHRNTDRQ-LJQANCHMSA-N
MW531.61 g/mol
LogP2.69
Rot. Bonds12

About ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (PubChem CID 178140410) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
PubChem CID178140410
Molecular FormulaC26H37N5O7
Molecular Weight531.61 g/mol
Exact Mass531.27
IUPAC Nameethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CNC(=O)OC)C1
InChIInChI=1S/C26H37N5O7/c1-5-38-23(33)8-10-31-9-6-7-19(15-31)28-25-17(14-27-26(34)37-4)12-21(29-30-25)24-18(16-35-2)11-20(36-3)13-22(24)32/h11-13,19,32H,5-10,14-16H2,1-4H3,(H,27,34)(H,28,30)/t19-/m1/s1
InChIKeyKWRVAXSHRNTDRQ-LJQANCHMSA-N
XLogP2.69
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140396
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140581
4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
CID 178140809
ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
CID 90176828
methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
CID 171787610
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (CID 178140410) is ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CNC(=O)OC)C1.
What is the InChIKey of ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is KWRVAXSHRNTDRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37N5O7/c1-5-38-23(33)8-10-31-9-6-7-19(15-31)28-25-17(14-27-26(34)37-4)12-21(29-30-25)24-18(16-35-2)11-20(36-3)13-22(24)32/h11-13,19,32H,5-10,14-16H2,1-4H3,(H,27,34)(H,28,30)/t19-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 531.61 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 178140410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).