tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate

C23H28IN5O4 — CID 142749837

IUPACtert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(I)nn3C2CN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C23H28IN5O4/c1-23(2,3)33-22(30)28-12-15(13-28)29-17-8-9-25-21(19(17)20(24)27-29)26-11-14-6-7-16(31-4)10-18(14)32-5/h6-10,15H,11-13H2,1-5H3,(H,25,26)
InChIKeyHMSGXNDNIFOJAB-UHFFFAOYSA-N
MW565.41 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate (PubChem CID 142749837) has the molecular formula C23H28IN5O4 and a molecular weight of 565.41 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
PubChem CID142749837
Molecular FormulaC23H28IN5O4
Molecular Weight565.41 g/mol
Exact Mass565.12
IUPAC Nametert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(I)nn3C2CN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C23H28IN5O4/c1-23(2,3)33-22(30)28-12-15(13-28)29-17-8-9-25-21(19(17)20(24)27-29)26-11-14-6-7-16(31-4)10-18(14)32-5/h6-10,15H,11-13H2,1-5H3,(H,25,26)
InChIKeyHMSGXNDNIFOJAB-UHFFFAOYSA-N
XLogP4.46
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
(3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 146524158
tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-2H-pyrazolo[4,3-c]pyridin-4-amine;molecular hydrogen
CID 160683192
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate (CID 142749837) is tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(I)nn3C2CN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
The InChIKey is HMSGXNDNIFOJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN5O4/c1-23(2,3)33-22(30)28-12-15(13-28)29-17-8-9-25-21(19(17)20(24)27-29)26-11-14-6-7-16(31-4)10-18(14)32-5/h6-10,15H,11-13H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate has a molecular weight of 565.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 142749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).