tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C30H35N7O3 — CID 169103610

IUPACtert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
SMILESC=C(OCCCC)c1cnc(N)c2c(C#Cc3ccc4ccnn4c3)nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H35N7O3/c1-6-7-16-39-20(2)24-17-32-28(31)26-25(11-9-21-8-10-22-12-14-33-36(22)18-21)34-37(27(24)26)23-13-15-35(19-23)29(38)40-30(3,4)5/h8,10,12,14,17-18,23H,2,6-7,13,15-16,19H2,1,3-5H3,(H2,31,32)/t23-/m0/s1
InChIKeyGLBXLLCRGJTBAI-QHCPKHFHSA-N
MW541.66 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169103610) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
PubChem CID169103610
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Nametert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
SMILESC=C(OCCCC)c1cnc(N)c2c(C#Cc3ccc4ccnn4c3)nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C30H35N7O3/c1-6-7-16-39-20(2)24-17-32-28(31)26-25(11-9-21-8-10-22-12-14-33-36(22)18-21)34-37(27(24)26)23-13-15-35(19-23)29(38)40-30(3,4)5/h8,10,12,14,17-18,23H,2,6-7,13,15-16,19H2,1,3-5H3,(H2,31,32)/t23-/m0/s1
InChIKeyGLBXLLCRGJTBAI-QHCPKHFHSA-N
XLogP5.03
TPSA112.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169103610) is tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is C=C(OCCCC)c1cnc(N)c2c(C#Cc3ccc4ccnn4c3)nn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is GLBXLLCRGJTBAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-6-7-16-39-20(2)24-17-32-28(31)26-25(11-9-21-8-10-22-12-14-33-36(22)18-21)34-37(27(24)26)23-13-15-35(19-23)29(38)40-30(3,4)5/h8,10,12,14,17-18,23H,2,6-7,13,15-16,19H2,1,3-5H3,(H2,31,32)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 541.66 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-amino-7-(1-butoxyethenyl)-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169103610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).