Question 1

What is the IUPAC name of 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

Accepted Answer

The IUPAC name of 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene (CID 161412492) is 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene.

Question 2

What is the SMILES notation for 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

Accepted Answer

The canonical SMILES for 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene is CC12CCC(c3c1c[n-]c3-c1cc3ccccc3cn1)C2(C)C.CC12CCC(c3c1c[n-]c3-c1ccccn1)C2(C)C.CC12CCC(c3c1c[n-]c3-c1nccc3ccccc13)C2(C)C.CC12CCC(c3c1n[n-]c3-c1cc3ccccc3cn1)C2(C)C.CC12CCC(c3c1n[n-]c3-c1ccccn1)C2(C)C.CC12CCC(c3c1n[n-]c3-c1nccc3ccccc13)C2(C)C.Cc1c[n-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].

Question 3

What is the InChIKey of 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

Accepted Answer

The InChIKey is VVQUDOQELDEILY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21N2.2C20H20N3.C17H19N2.C16H18N3.C10H6F3N2.C10H9N2.C9H5F3N3.C9H8N3.5Pt/c1-20(2)15-8-10-21(20,3)16-12-23-19(17(15)16)18-14-7-5-4-6-13(14)9-11-22-18;1-20(2)15-8-9-21(20,3)16-12-23-19(18(15)16)17-10-13-6-4-5-7-14(13)11-22-17;1-19(2)14-8-10-20(19,3)18-15(14)17(22-23-18)16-13-7-5-4-6-12(13)9-11-21-16;1-19(2)14-8-9-20(19,3)18-16(14)17(22-23-18)15-10-12-6-4-5-7-13(12)11-21-15;1-16(2)11-7-8-17(16,3)12-10-19-15(14(11)12)13-6-4-5-9-18-13;1-15(2)10-7-8-16(15,3)14-12(10)13(18-19-14)11-6-4-5-9-17-11;11-10(12,13)7-5-9(15-6-7)8-3-1-2-4-14-8;1-8-6-10(12-7-8)9-4-2-3-5-11-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h4-7,9,11-12,15H,8,10H2,1-3H3;4-7,10-12,15H,8-9H2,1-3H3;4-7,9,11,14H,8,10H2,1-3H3;4-7,10-11,14H,8-9H2,1-3H3;4-6,9-11H,7-8H2,1-3H3;4-6,9-10H,7-8H2,1-3H3;1-6H;2-7H,1H3;1-5H;2-6H,1H3;;;;;/q10*-1;5*+2.

Question 4

What are the key properties of 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene?

Accepted Answer

5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 3425.41 g/mol, XLogP of 34.34, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 161412492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID	161412492
Molecular Formula	C153H147F6N25Pt5
Molecular Weight	3425.41 g/mol
Exact Mass	3423.04
IUPAC Name	5-isoquinolin-1-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-1-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;5-isoquinolin-3-yl-1,10,10-trimethyl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-methylpyrrol-1-id-2-yl)pyridine;pentakis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;1,10,10-trimethyl-5-pyridin-2-yl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene;1,10,10-trimethyl-5-pyridin-2-yl-4-azanidatricyclo[5.2.1.02,6]deca-2,5-diene
SMILES	CC12CCC(c3c1c[n-]c3-c1cc3ccccc3cn1)C2(C)C.CC12CCC(c3c1c[n-]c3-c1ccccn1)C2(C)C.CC12CCC(c3c1c[n-]c3-c1nccc3ccccc13)C2(C)C.CC12CCC(c3c1n[n-]c3-c1cc3ccccc3cn1)C2(C)C.CC12CCC(c3c1n[n-]c3-c1ccccn1)C2(C)C.CC12CCC(c3c1n[n-]c3-c1nccc3ccccc13)C2(C)C.Cc1c[n-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/2C21H21N2.2C20H20N3.C17H19N2.C16H18N3.C10H6F3N2.C10H9N2.C9H5F3N3.C9H8N3.5Pt/c1-20(2)15-8-10-21(20,3)16-12-23-19(17(15)16)18-14-7-5-4-6-13(14)9-11-22-18;1-20(2)15-8-9-21(20,3)16-12-23-19(18(15)16)17-10-13-6-4-5-7-14(13)11-22-17;1-19(2)14-8-10-20(19,3)18-15(14)17(22-23-18)16-13-7-5-4-6-12(13)9-11-21-16;1-19(2)14-8-9-20(19,3)18-16(14)17(22-23-18)15-10-12-6-4-5-7-13(12)11-21-15;1-16(2)11-7-8-17(16,3)12-10-19-15(14(11)12)13-6-4-5-9-18-13;1-15(2)10-7-8-16(15,3)14-12(10)13(18-19-14)11-6-4-5-9-17-11;11-10(12,13)7-5-9(15-6-7)8-3-1-2-4-14-8;1-8-6-10(12-7-8)9-4-2-3-5-11-9;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h4-7,9,11-12,15H,8,10H2,1-3H3;4-7,10-12,15H,8-9H2,1-3H3;4-7,9,11,14H,8,10H2,1-3H3;4-7,10-11,14H,8-9H2,1-3H3;4-6,9-11H,7-8H2,1-3H3;4-6,9-10H,7-8H2,1-3H3;1-6H;2-7H,1H3;1-5H;2-6H,1H3;;;;;/q10-1;5+2
InChIKey	VVQUDOQELDEILY-UHFFFAOYSA-N
XLogP	34.34
TPSA	334.35 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	189
Complexity	—

Rule	Value
MW ≤ 500	3425.41
LogP ≤ 5	34.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions