5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C27H36N4O8 — CID 175692898

IUPAC5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1C(CCC(NC(=O)OCc1ccccc1)C(=O)OC)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H36N4O8/c1-6-37-24(33)22-21-18(29-30-22)14-15-31(26(35)39-27(2,3)4)20(21)13-12-19(23(32)36-5)28-25(34)38-16-17-10-8-7-9-11-17/h7-11,19-20H,6,12-16H2,1-5H3,(H,28,34)(H,29,30)
InChIKeyBQWPHRZFEHGLAS-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.67
Rot. Bonds9

About 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 175692898) has the molecular formula C27H36N4O8 and a molecular weight of 544.61 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID175692898
Molecular FormulaC27H36N4O8
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1C(CCC(NC(=O)OCc1ccccc1)C(=O)OC)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H36N4O8/c1-6-37-24(33)22-21-18(29-30-22)14-15-31(26(35)39-27(2,3)4)20(21)13-12-19(23(32)36-5)28-25(34)38-16-17-10-8-7-9-11-17/h7-11,19-20H,6,12-16H2,1-5H3,(H,28,34)(H,29,30)
InChIKeyBQWPHRZFEHGLAS-UHFFFAOYSA-N
XLogP3.67
TPSA149.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51033042
5-O-tert-butyl 3-O-ethyl 4-trityl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 126651087
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 175692898) is 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1n[nH]c2c1C(CCC(NC(=O)OCc1ccccc1)C(=O)OC)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is BQWPHRZFEHGLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O8/c1-6-37-24(33)22-21-18(29-30-22)14-15-31(26(35)39-27(2,3)4)20(21)13-12-19(23(32)36-5)28-25(34)38-16-17-10-8-7-9-11-17/h7-11,19-20H,6,12-16H2,1-5H3,(H,28,34)(H,29,30).
What are the key properties of 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 544.61 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 175692898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).