4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one

C29H28N8O — CID 11975064

IUPAC4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H28N8O/c1-5-8-23-31-25-17(2)15-18(3)30-28(25)37(23)16-19-11-13-20(14-12-19)24-21-9-6-7-10-22(21)29(38)36(4)26(24)27-32-34-35-33-27/h6-7,9-15H,5,8,16H2,1-4H3,(H,32,33,34,35)
InChIKeyRJSRPFAIHCEPPD-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.75
Rot. Bonds6

About 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one

4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one (PubChem CID 11975064) has the molecular formula C29H28N8O and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one
PubChem CID11975064
Molecular FormulaC29H28N8O
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H28N8O/c1-5-8-23-31-25-17(2)15-18(3)30-28(25)37(23)16-19-11-13-20(14-12-19)24-21-9-6-7-10-22(21)29(38)36(4)26(24)27-32-34-35-33-27/h6-7,9-15H,5,8,16H2,1-4H3,(H,32,33,34,35)
InChIKeyRJSRPFAIHCEPPD-UHFFFAOYSA-N
XLogP4.75
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

L-158809
CID 183134
FK-739 free acid
CID 9801627
L 158338
CID 3036053
5-benzyl-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
CID 9806554
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-imidazo[4,5-c]pyridinyl]-N,N-dimethylacetamide
CID 9892554
5,7-dimethyl-2-propyl-3-[[9-(2H-tetrazol-5-yl)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]imidazo[4,5-b]pyridine
CID 10004498
5-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10390188
2-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076145
5,7-dimethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076146
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10004489
N,N-dimethyl-2-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]acetamide
CID 10006024

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one?
The IUPAC name of 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one (CID 11975064) is 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one?
The canonical SMILES for 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one is CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)n(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one?
The InChIKey is RJSRPFAIHCEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O/c1-5-8-23-31-25-17(2)15-18(3)30-28(25)37(23)16-19-11-13-20(14-12-19)24-21-9-6-7-10-22(21)29(38)36(4)26(24)27-32-34-35-33-27/h6-7,9-15H,5,8,16H2,1-4H3,(H,32,33,34,35).
What are the key properties of 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one?
4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one has a molecular weight of 504.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 11975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).