3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline — IUPAC name, SMILES, InChIKey & properties

Name: 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline

3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline (PubChem CID 157050923) has the molecular formula C199H282N22O5S3 and a molecular weight of 3158.79 g/mol. Its IUPAC name is 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name	3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
PubChem CID	157050923
Molecular Formula	C199H282N22O5S3
Molecular Weight	3158.79 g/mol
Exact Mass	3156.17
IUPAC Name	3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
SMILES	C1=CC2=NN=NC2C=C1.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1ccc2scnc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1
InChI	InChI=1S/C9H11N.4C9H7N.C8H6N2.C8H9NO.2C8H7N.C8H8O2.2C7H6N2.C7H5NS.C7H6O2.C6H5N3.2C6H4N2S.17C4H10/c31-2-6-9-8(4-1)5-3-7-10-9;21-2-4-9-7-10-6-5-8(9)3-1;21-2-4-8-7(3-1)9-5-6-10-8;21-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;21-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;171-4(2)3/h1-2,4,6,10H,3,5,7H2;41-7H;1-6H;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H,5H2;1-5H;21-4H;17*4H,1-3H3
InChIKey	AAETVVWTEZOSID-UHFFFAOYSA-N
XLogP	59.23
TPSA	323.21 Å²
H-Bond Donors	4
H-Bond Acceptors	28
Rotatable Bonds
Heavy Atoms	229
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3158.79
LogP ≤ 5	59.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Analyze 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline 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

Frequently Asked Questions

What is the IUPAC name of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline (CID 157050923) is 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline is C1=CC2=NN=NC2C=C1.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1ccc2scnc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1.

What is the InChIKey of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline?

The InChIKey is AAETVVWTEZOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.4C9H7N.C8H6N2.C8H9NO.2C8H7N.C8H8O2.2C7H6N2.C7H5NS.C7H6O2.C6H5N3.2C6H4N2S.17C4H10/c3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;17*1-4(2)3/h1-2,4,6,10H,3,5,7H2;4*1-7H;1-6H;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H,5H2;1-5H;2*1-4H;17*4H,1-3H3.

What are the key properties of 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline?

Where does this data come from?

All data for 3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157050923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).