[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone

C24H19N5O3 — CID 23568879

IUPAC[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone
SMILESCOc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc4ccc(C)cc34)c2cc1OC
InChIInChI=1S/C24H19N5O3/c1-13-7-8-14-5-4-6-15(16(14)9-13)23(30)22-18-11-21(32-3)20(31-2)10-17(18)19(12-25-22)24-26-28-29-27-24/h4-12H,1-3H3,(H,26,27,28,29)
InChIKeyXCRFSBGZQXRXTK-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.12
Rot. Bonds5

About [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone

[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone (PubChem CID 23568879) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone
PubChem CID23568879
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone
SMILESCOc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc4ccc(C)cc34)c2cc1OC
InChIInChI=1S/C24H19N5O3/c1-13-7-8-14-5-4-6-15(16(14)9-13)23(30)22-18-11-21(32-3)20(31-2)10-17(18)19(12-25-22)24-26-28-29-27-24/h4-12H,1-3H3,(H,26,27,28,29)
InChIKeyXCRFSBGZQXRXTK-UHFFFAOYSA-N
XLogP4.12
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone?
The IUPAC name of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone (CID 23568879) is [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone.
What is the SMILES notation for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone?
The canonical SMILES for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone is COc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc4ccc(C)cc34)c2cc1OC.
What is the InChIKey of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone?
The InChIKey is XCRFSBGZQXRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-13-7-8-14-5-4-6-15(16(14)9-13)23(30)22-18-11-21(32-3)20(31-2)10-17(18)19(12-25-22)24-26-28-29-27-24/h4-12H,1-3H3,(H,26,27,28,29).
What are the key properties of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone?
[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone has a molecular weight of 425.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 23568879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).