tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

C37H42N6O3 — CID 160901401

IUPACtert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(Cn2nc(-c3ccc(N4CC(N(C)C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc(C)c4C)c(C)cc32)cc1
InChIInChI=1S/C37H42N6O3/c1-23-10-9-11-30(25(23)3)33-24(2)18-31-35(39-33)34(40-43(31)20-26-12-15-29(45-8)16-13-26)27-14-17-32(38-19-27)42-21-28(22-42)41(7)36(44)46-37(4,5)6/h9-19,28H,20-22H2,1-8H3
InChIKeySPNZJRUUPYUNOK-UHFFFAOYSA-N
MW618.78 g/mol
LogP7.20
Rot. Bonds7

About tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 160901401) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
PubChem CID160901401
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Nametert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(Cn2nc(-c3ccc(N4CC(N(C)C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc(C)c4C)c(C)cc32)cc1
InChIInChI=1S/C37H42N6O3/c1-23-10-9-11-30(25(23)3)33-24(2)18-31-35(39-33)34(40-43(31)20-26-12-15-29(45-8)16-13-26)27-14-17-32(38-19-27)42-21-28(22-42)41(7)36(44)46-37(4,5)6/h9-19,28H,20-22H2,1-8H3
InChIKeySPNZJRUUPYUNOK-UHFFFAOYSA-N
XLogP7.20
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate (CID 160901401) is tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is COc1ccc(Cn2nc(-c3ccc(N4CC(N(C)C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc(C)c4C)c(C)cc32)cc1.
What is the InChIKey of tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is SPNZJRUUPYUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-23-10-9-11-30(25(23)3)33-24(2)18-31-35(39-33)34(40-43(31)20-26-12-15-29(45-8)16-13-26)27-14-17-32(38-19-27)42-21-28(22-42)41(7)36(44)46-37(4,5)6/h9-19,28H,20-22H2,1-8H3.
What are the key properties of tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 618.78 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[5-(2,3-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 160901401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).