tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate

C30H39N7O3 — CID 137217719

IUPACtert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate
SMILESCC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)n1cc(C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C30H39N7O3/c1-18(2)26(36-17-22(33-35-36)29(39)40-30(4,5)6)20-11-13-21(14-12-20)32-27-25-24(15-16-31-28(25)38)37(34-27)23-10-8-7-9-19(23)3/h11-19,23,26H,7-10H2,1-6H3,(H,31,38)(H,32,34)/t19-,23-,26?/m0/s1
InChIKeyHWBMXABADGLPNE-CQYZJTAXSA-N
MW545.69 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate

tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate (PubChem CID 137217719) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate
PubChem CID137217719
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Nametert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate
SMILESCC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)n1cc(C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C30H39N7O3/c1-18(2)26(36-17-22(33-35-36)29(39)40-30(4,5)6)20-11-13-21(14-12-20)32-27-25-24(15-16-31-28(25)38)37(34-27)23-10-8-7-9-19(23)3/h11-19,23,26H,7-10H2,1-6H3,(H,31,38)(H,32,34)/t19-,23-,26?/m0/s1
InChIKeyHWBMXABADGLPNE-CQYZJTAXSA-N
XLogP6.01
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate (CID 137217719) is tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate is CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C)c3cc[nH]c(=O)c23)cc1)n1cc(C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate?
The InChIKey is HWBMXABADGLPNE-CQYZJTAXSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-18(2)26(36-17-22(33-35-36)29(39)40-30(4,5)6)20-11-13-21(14-12-20)32-27-25-24(15-16-31-28(25)38)37(34-27)23-10-8-7-9-19(23)3/h11-19,23,26H,7-10H2,1-6H3,(H,31,38)(H,32,34)/t19-,23-,26?/m0/s1.
What are the key properties of tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate?
tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-methyl-1-[4-[[1-[(1S,2S)-2-methylcyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]propyl]triazole-4-carboxylate is sourced from PubChem (CID 137217719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).