8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C27H28N6O4 — CID 3183731

IUPAC8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCc2ccccc2C1)OCCO3
InChIInChI=1S/C27H28N6O4/c34-27-21(12-19-13-23-24(14-22(19)28-27)37-11-10-36-23)25(32-8-7-17-4-1-2-5-18(17)15-32)26-29-30-31-33(26)16-20-6-3-9-35-20/h1-2,4-5,12-14,20,25H,3,6-11,15-16H2,(H,28,34)
InChIKeyZGQKBYCRRUPGEL-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.61
Rot. Bonds5

About 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 3183731) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID3183731
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCc2ccccc2C1)OCCO3
InChIInChI=1S/C27H28N6O4/c34-27-21(12-19-13-23-24(14-22(19)28-27)37-11-10-36-23)25(32-8-7-17-4-1-2-5-18(17)15-32)26-29-30-31-33(26)16-20-6-3-9-35-20/h1-2,4-5,12-14,20,25H,3,6-11,15-16H2,(H,28,34)
InChIKeyZGQKBYCRRUPGEL-UHFFFAOYSA-N
XLogP2.61
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 28605441
3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148122
8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161337
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145732
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175336
7-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161119
7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160862
7-[(S)-(4-hydroxypiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161042
8-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161273
6,7-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148734
7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183607
3-[azepan-1-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3688483

Frequently Asked Questions

What is the IUPAC name of 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 3183731) is 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCc2ccccc2C1)OCCO3.
What is the InChIKey of 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is ZGQKBYCRRUPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-27-21(12-19-13-23-24(14-22(19)28-27)37-11-10-36-23)25(32-8-7-17-4-1-2-5-18(17)15-32)26-29-30-31-33(26)16-20-6-3-9-35-20/h1-2,4-5,12-14,20,25H,3,6-11,15-16H2,(H,28,34).
What are the key properties of 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 500.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 3183731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).