6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate

C18H30N4O5 — CID 90446799

IUPAC6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate
SMILESCCCCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)c2c1cnn2C
InChIInChI=1S/C18H30N4O5/c1-7-8-9-26-20-13-11-22(17(24)27-18(2,3)4)15(16(23)25-6)14-12(13)10-19-21(14)5/h10,13,15,20H,7-9,11H2,1-6H3/t13?,15-/m0/s1
InChIKeyFOOVLDFCQLPQEB-WUJWULDRSA-N
MW382.46 g/mol
LogP2.25
Rot. Bonds6

About 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate

6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate (PubChem CID 90446799) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate
PubChem CID90446799
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate
SMILESCCCCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)c2c1cnn2C
InChIInChI=1S/C18H30N4O5/c1-7-8-9-26-20-13-11-22(17(24)27-18(2,3)4)15(16(23)25-6)14-12(13)10-19-21(14)5/h10,13,15,20H,7-9,11H2,1-6H3/t13?,15-/m0/s1
InChIKeyFOOVLDFCQLPQEB-WUJWULDRSA-N
XLogP2.25
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate (CID 90446799) is 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate is CCCCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)c2c1cnn2C.
What is the InChIKey of 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate?
The InChIKey is FOOVLDFCQLPQEB-WUJWULDRSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-7-8-9-26-20-13-11-22(17(24)27-18(2,3)4)15(16(23)25-6)14-12(13)10-19-21(14)5/h10,13,15,20H,7-9,11H2,1-6H3/t13?,15-/m0/s1.
What are the key properties of 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate?
6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate is sourced from PubChem (CID 90446799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).