(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C21H23N5O5 — CID 29146382

IUPAC(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(OC)c(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1
InChIInChI=1S/C21H23N5O5/c1-25-8-7-12-9-16-19(31-11-30-16)20(29-4)17(12)18(25)21-22-23-24-26(21)14-10-13(27-2)5-6-15(14)28-3/h5-6,9-10,18H,7-8,11H2,1-4H3/t18-/m0/s1
InChIKeyTVKUUVFZYVNBMY-SFHVURJKSA-N
MW425.45 g/mol
LogP1.99
Rot. Bonds5

About (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 29146382) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID29146382
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1ccc(OC)c(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1
InChIInChI=1S/C21H23N5O5/c1-25-8-7-12-9-16-19(31-11-30-16)20(29-4)17(12)18(25)21-22-23-24-26(21)14-10-13(27-2)5-6-15(14)28-3/h5-6,9-10,18H,7-8,11H2,1-4H3/t18-/m0/s1
InChIKeyTVKUUVFZYVNBMY-SFHVURJKSA-N
XLogP1.99
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 7077446
4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 3805952
N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
CID 29093805
N-ethyl-4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 29146411
[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]-piperazin-1-ylmethanone
CID 29146471
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone
CID 94841039
N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411
(5R)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434574
(5S)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434572
ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate
CID 94841083
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 95370523
(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 25425907

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 29146382) is (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1ccc(OC)c(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1.
What is the InChIKey of (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is TVKUUVFZYVNBMY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-25-8-7-12-9-16-19(31-11-30-16)20(29-4)17(12)18(25)21-22-23-24-26(21)14-10-13(27-2)5-6-15(14)28-3/h5-6,9-10,18H,7-8,11H2,1-4H3/t18-/m0/s1.
What are the key properties of (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 425.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 29146382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).