4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C20H21N5O3 — CID 3805952

IUPAC4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1C(c1nnnn1-c1cccc(C)c1)N(C)CC3)OCO2
InChIInChI=1S/C20H21N5O3/c1-12-5-4-6-14(9-12)25-20(21-22-23-25)17-16-13(7-8-24(17)2)10-15-18(19(16)26-3)28-11-27-15/h4-6,9-10,17H,7-8,11H2,1-3H3
InChIKeyPQNNYWVFQYWEKH-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.29
Rot. Bonds3

About 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 3805952) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID3805952
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1C(c1nnnn1-c1cccc(C)c1)N(C)CC3)OCO2
InChIInChI=1S/C20H21N5O3/c1-12-5-4-6-14(9-12)25-20(21-22-23-25)17-16-13(7-8-24(17)2)10-15-18(19(16)26-3)28-11-27-15/h4-6,9-10,17H,7-8,11H2,1-3H3
InChIKeyPQNNYWVFQYWEKH-UHFFFAOYSA-N
XLogP2.29
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 3805952) is 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(cc3c1C(c1nnnn1-c1cccc(C)c1)N(C)CC3)OCO2.
What is the InChIKey of 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is PQNNYWVFQYWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-5-4-6-14(9-12)25-20(21-22-23-25)17-16-13(7-8-24(17)2)10-15-18(19(16)26-3)28-11-27-15/h4-6,9-10,17H,7-8,11H2,1-3H3.
What are the key properties of 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 379.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 3805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).