5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C26H34N4O6 — CID 166018740

IUPAC5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESC=CC1Cc2nn(CCNC(=O)OCc3ccccc3)c(C(=O)OCC)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O6/c1-6-19-15-21-20(16-29(19)25(33)36-26(3,4)5)22(23(31)34-7-2)30(28-21)14-13-27-24(32)35-17-18-11-9-8-10-12-18/h6,8-12,19H,1,7,13-17H2,2-5H3,(H,27,32)
InChIKeyRFMPDSHANCTDMA-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.83
Rot. Bonds8

About 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 166018740) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID166018740
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESC=CC1Cc2nn(CCNC(=O)OCc3ccccc3)c(C(=O)OCC)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O6/c1-6-19-15-21-20(16-29(19)25(33)36-26(3,4)5)22(23(31)34-7-2)30(28-21)14-13-27-24(32)35-17-18-11-9-8-10-12-18/h6,8-12,19H,1,7,13-17H2,2-5H3,(H,27,32)
InChIKeyRFMPDSHANCTDMA-UHFFFAOYSA-N
XLogP3.83
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
CID 165430985
ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937944
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 166018740) is 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is C=CC1Cc2nn(CCNC(=O)OCc3ccccc3)c(C(=O)OCC)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is RFMPDSHANCTDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-6-19-15-21-20(16-29(19)25(33)36-26(3,4)5)22(23(31)34-7-2)30(28-21)14-13-27-24(32)35-17-18-11-9-8-10-12-18/h6,8-12,19H,1,7,13-17H2,2-5H3,(H,27,32).
What are the key properties of 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 6-ethenyl-2-[2-(phenylmethoxycarbonylamino)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 166018740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).