1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C191H365N21OS — CID 158279307

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESC.C1=NC2CCCCC2C1.C1=NC2CCCCC2N1.C1=NC2NCCCC2N1.C1CCC2CNCCC2C1.C1CCC2NCCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2c(cn1)CNC2.c1cc2n(n1)CCNC2.c1cc2n(n1)CNC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccn2nccc2c1.c1cnc2c(c1)CNC2
InChIInChI=1S/C10H8.C9H17N.C9H7N.C9H17N.C8H13N.C8H8O.C8H6S.2C7H8N2.C7H6N2.C7H12N2.C6H9N3.C6H11N3.C5H7N3.14C4H10.14C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-4-7-5-9-3-6(1)7;1-2-6-4-8-5-7(6)9-3-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-2-8-9-4-3-7-5-6(1)9;1-2-5-6(7-3-1)9-4-8-5;1-2-7-8-4-6-3-5(1)8;14*1-4(2)3;14*1-2;/h1-8H;8-10H,1-7H2;1-7H;8-10H,1-7H2;6-8H,1-5H2;1-4H,5-6H2;1-6H;1-2,4,9H,3,5H2;1-3,8H,4-5H2;1-6H;5-7H,1-4H2,(H,8,9);1-2,7H,3-5H2;4-7H,1-3H2,(H,8,9);1-2,6H,3-4H2;14*4H,1-3H3;14*1-2H3;1H4
InChIKeyGJZZQVYZLUAPJN-UHFFFAOYSA-N
MW3004.23 g/mol
LogP56.87
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 158279307) has the molecular formula C191H365N21OS and a molecular weight of 3004.23 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
PubChem CID158279307
Molecular FormulaC191H365N21OS
Molecular Weight3004.23 g/mol
Exact Mass3001.89
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESC.C1=NC2CCCCC2C1.C1=NC2CCCCC2N1.C1=NC2NCCCC2N1.C1CCC2CNCCC2C1.C1CCC2NCCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2c(cn1)CNC2.c1cc2n(n1)CCNC2.c1cc2n(n1)CNC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccn2nccc2c1.c1cnc2c(c1)CNC2
InChIInChI=1S/C10H8.C9H17N.C9H7N.C9H17N.C8H13N.C8H8O.C8H6S.2C7H8N2.C7H6N2.C7H12N2.C6H9N3.C6H11N3.C5H7N3.14C4H10.14C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-4-7-5-9-3-6(1)7;1-2-6-4-8-5-7(6)9-3-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-2-8-9-4-3-7-5-6(1)9;1-2-5-6(7-3-1)9-4-8-5;1-2-7-8-4-6-3-5(1)8;14*1-4(2)3;14*1-2;/h1-8H;8-10H,1-7H2;1-7H;8-10H,1-7H2;6-8H,1-5H2;1-4H,5-6H2;1-6H;1-2,4,9H,3,5H2;1-3,8H,4-5H2;1-6H;5-7H,1-4H2,(H,8,9);1-2,7H,3-5H2;4-7H,1-3H2,(H,8,9);1-2,6H,3-4H2;14*4H,1-3H3;14*1-2H3;1H4
InChIKeyGJZZQVYZLUAPJN-UHFFFAOYSA-N
XLogP56.87
TPSA246.19 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003004.23
LogP ≤ 556.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 158279307) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is C.C1=NC2CCCCC2C1.C1=NC2CCCCC2N1.C1=NC2NCCCC2N1.C1CCC2CNCCC2C1.C1CCC2NCCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2c(cn1)CNC2.c1cc2n(n1)CCNC2.c1cc2n(n1)CNC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccn2nccc2c1.c1cnc2c(c1)CNC2.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The InChIKey is GJZZQVYZLUAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H17N.C9H7N.C9H17N.C8H13N.C8H8O.C8H6S.2C7H8N2.C7H6N2.C7H12N2.C6H9N3.C6H11N3.C5H7N3.14C4H10.14C2H6.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-4-7-5-9-3-6(1)7;1-2-6-4-8-5-7(6)9-3-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-7-6(3-1)8-5-9-7;1-2-8-9-4-3-7-5-6(1)9;1-2-5-6(7-3-1)9-4-8-5;1-2-7-8-4-6-3-5(1)8;14*1-4(2)3;14*1-2;/h1-8H;8-10H,1-7H2;1-7H;8-10H,1-7H2;6-8H,1-5H2;1-4H,5-6H2;1-6H;1-2,4,9H,3,5H2;1-3,8H,4-5H2;1-6H;5-7H,1-4H2,(H,8,9);1-2,7H,3-5H2;4-7H,1-3H2,(H,8,9);1-2,6H,3-4H2;14*4H,1-3H3;14*1-2H3;1H4.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 3004.23 g/mol, XLogP of 56.87, 0 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine;3a,4,5,6,7,7a-hexahydro-3H-indole;1-benzothiophene;2,3-dihydro-1-benzofuran;5,6-dihydro-4H-imidazo[1,5-b]pyrazole;6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tetradecakis(2-methylpropane);naphthalene;pyrazolo[1,5-a]pyridine;quinoline;4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 158279307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).