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

C26H27N5O4 — CID 11260016

IUPAC(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone
SMILESCOc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc(OC4CCCCCC4)c3)c2cc1OC
InChIInChI=1S/C26H27N5O4/c1-33-22-13-19-20(14-23(22)34-2)24(27-15-21(19)26-28-30-31-29-26)25(32)16-8-7-11-18(12-16)35-17-9-5-3-4-6-10-17/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,28,29,30,31)
InChIKeyNJXVKVVMTIDWQZ-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.76
Rot. Bonds7

About (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone

(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone (PubChem CID 11260016) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone
PubChem CID11260016
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone
SMILESCOc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc(OC4CCCCCC4)c3)c2cc1OC
InChIInChI=1S/C26H27N5O4/c1-33-22-13-19-20(14-23(22)34-2)24(27-15-21(19)26-28-30-31-29-26)25(32)16-8-7-11-18(12-16)35-17-9-5-3-4-6-10-17/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,28,29,30,31)
InChIKeyNJXVKVVMTIDWQZ-UHFFFAOYSA-N
XLogP4.76
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone?
The IUPAC name of (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone (CID 11260016) is (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone.
What is the SMILES notation for (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone?
The canonical SMILES for (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone is COc1cc2c(-c3nn[nH]n3)cnc(C(=O)c3cccc(OC4CCCCCC4)c3)c2cc1OC.
What is the InChIKey of (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone?
The InChIKey is NJXVKVVMTIDWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-33-22-13-19-20(14-23(22)34-2)24(27-15-21(19)26-28-30-31-29-26)25(32)16-8-7-11-18(12-16)35-17-9-5-3-4-6-10-17/h7-8,11-15,17H,3-6,9-10H2,1-2H3,(H,28,29,30,31).
What are the key properties of (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone?
(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone has a molecular weight of 473.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone is sourced from PubChem (CID 11260016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).