tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C28H37N3O6 — CID 10075101

IUPACtert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOc1cc(C2=NN(C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)OC(C)(C)C)CCC2)ccc1OC
InChIInChI=1S/C28H37N3O6/c1-7-36-25-18-20(12-15-24(25)35-6)22-9-8-16-31(30-22)26(32)23(29-27(33)37-28(2,3)4)17-19-10-13-21(34-5)14-11-19/h10-15,18,23H,7-9,16-17H2,1-6H3,(H,29,33)/t23-/m0/s1
InChIKeyIXBZWUPJCCQLMS-QHCPKHFHSA-N
MW511.62 g/mol
LogP4.57
Rot. Bonds9

About tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10075101) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID10075101
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nametert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOc1cc(C2=NN(C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)OC(C)(C)C)CCC2)ccc1OC
InChIInChI=1S/C28H37N3O6/c1-7-36-25-18-20(12-15-24(25)35-6)22-9-8-16-31(30-22)26(32)23(29-27(33)37-28(2,3)4)17-19-10-13-21(34-5)14-11-19/h10-15,18,23H,7-9,16-17H2,1-6H3,(H,29,33)/t23-/m0/s1
InChIKeyIXBZWUPJCCQLMS-QHCPKHFHSA-N
XLogP4.57
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid
CID 68796243
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone
CID 10163971
(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
azane;4-[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-oxopropyl]phenolate;rubidium(1+)
CID 142838514
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 175670844
tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86717235
methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 159859932
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile
CID 91568291
tert-butyl N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 11124040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 10075101) is tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is CCOc1cc(C2=NN(C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)OC(C)(C)C)CCC2)ccc1OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is IXBZWUPJCCQLMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-7-36-25-18-20(12-15-24(25)35-6)22-9-8-16-31(30-22)26(32)23(29-27(33)37-28(2,3)4)17-19-10-13-21(34-5)14-11-19/h10-15,18,23H,7-9,16-17H2,1-6H3,(H,29,33)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10075101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).