N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C46H46Cl2N16O4 — CID 159487854

IUPACN-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1.Cc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1
InChIInChI=1S/2C23H23ClN8O2/c2*1-11-7-16-20(34-30-21(16)25)22(27-11)31-9-13-3-6-18(31)19(13)28-23(33)15-5-4-14(8-17(15)24)32-10-26-12(2)29-32/h2*4-5,7-8,10,13,18-19H,3,6,9H2,1-2H3,(H2,25,30)(H,28,33)
InChIKeyLXUQYOWJNHEUDJ-UHFFFAOYSA-N
MW957.89 g/mol
LogP6.11
Rot. Bonds8

About N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 159487854) has the molecular formula C46H46Cl2N16O4 and a molecular weight of 957.89 g/mol. Its IUPAC name is N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID159487854
Molecular FormulaC46H46Cl2N16O4
Molecular Weight957.89 g/mol
Exact Mass956.33
IUPAC NameN-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1.Cc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1
InChIInChI=1S/2C23H23ClN8O2/c2*1-11-7-16-20(34-30-21(16)25)22(27-11)31-9-13-3-6-18(31)19(13)28-23(33)15-5-4-14(8-17(15)24)32-10-26-12(2)29-32/h2*4-5,7-8,10,13,18-19H,3,6,9H2,1-2H3,(H2,25,30)(H,28,33)
InChIKeyLXUQYOWJNHEUDJ-UHFFFAOYSA-N
XLogP6.11
TPSA255.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.89
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 126506527
2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 118457040
N-[(3R)-1-(3-amino-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 126842983
N-[(3R)-1-(3-amino-4-chloro-5-methyl-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 118457032
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-purin-9-ylbenzamide
CID 118456884
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-ethyl-5-oxo-1,2,4-triazol-4-yl)benzamide
CID 129098546
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
[(1S,4S,7R)-2-(4-carbamoyl-3-fluoro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
CID 118454984
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]benzamide
CID 129098517
2-chloro-N-(oxan-3-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 46963454
2-chloro-N-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042040
2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 166027533

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 159487854) is N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1.Cc1cc2c(N)noc2c(N2CC3CCC2C3NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)n1.
What is the InChIKey of N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is LXUQYOWJNHEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23ClN8O2/c2*1-11-7-16-20(34-30-21(16)25)22(27-11)31-9-13-3-6-18(31)19(13)28-23(33)15-5-4-14(8-17(15)24)32-10-26-12(2)29-32/h2*4-5,7-8,10,13,18-19H,3,6,9H2,1-2H3,(H2,25,30)(H,28,33).
What are the key properties of N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 957.89 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 159487854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).