(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride

C61H65Cl3N16O7S — CID 159000653

IUPAC(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride
SMILESCl.N[C@@H]1CN2CCC1CC2.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=S(Cl)Cl.O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12
InChIInChI=1S/C16H8N4O2.2C15H18N4O.C8H6N2O2.C7H14N2.Cl2OS.ClH/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15;2*20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;11-8(12)7-5-3-1-2-4-6(5)9-10-7;8-7-5-9-3-1-6(7)2-4-9;1-4(2)3;/h1-8H;2*1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1-4H,(H,9,10)(H,11,12);6-7H,1-5,8H2;;1H/t;2*13-;;7-;;/m.11.1../s1
InChIKeyIOBFTALQCUFBAL-DZTYFPNJSA-N
MW1272.72 g/mol
LogP6.99
Rot. Bonds5

About (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride

(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride (PubChem CID 159000653) has the molecular formula C61H65Cl3N16O7S and a molecular weight of 1272.72 g/mol. Its IUPAC name is (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride
PubChem CID159000653
Molecular FormulaC61H65Cl3N16O7S
Molecular Weight1272.72 g/mol
Exact Mass1270.40
IUPAC Name(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride
SMILESCl.N[C@@H]1CN2CCC1CC2.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=S(Cl)Cl.O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12
InChIInChI=1S/C16H8N4O2.2C15H18N4O.C8H6N2O2.C7H14N2.Cl2OS.ClH/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15;2*20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;11-8(12)7-5-3-1-2-4-6(5)9-10-7;8-7-5-9-3-1-6(7)2-4-9;1-4(2)3;/h1-8H;2*1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1-4H,(H,9,10)(H,11,12);6-7H,1-5,8H2;;1H/t;2*13-;;7-;;/m.11.1../s1
InChIKeyIOBFTALQCUFBAL-DZTYFPNJSA-N
XLogP6.99
TPSA303.09 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.72
LogP ≤ 56.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride?
The IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride (CID 159000653) is (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride.
What is the SMILES notation for (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride?
The canonical SMILES for (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride is Cl.N[C@@H]1CN2CCC1CC2.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12.O=S(Cl)Cl.O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12.
What is the InChIKey of (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride?
The InChIKey is IOBFTALQCUFBAL-DZTYFPNJSA-N. The full InChI is InChI=1S/C16H8N4O2.2C15H18N4O.C8H6N2O2.C7H14N2.Cl2OS.ClH/c21-15-13-9-5-1-3-7-11(9)17-19(13)16(22)14-10-6-2-4-8-12(10)18-20(14)15;2*20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;11-8(12)7-5-3-1-2-4-6(5)9-10-7;8-7-5-9-3-1-6(7)2-4-9;1-4(2)3;/h1-8H;2*1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1-4H,(H,9,10)(H,11,12);6-7H,1-5,8H2;;1H/t;2*13-;;7-;;/m.11.1../s1.
What are the key properties of (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride?
(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride has a molecular weight of 1272.72 g/mol, XLogP of 6.99, 5 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride is sourced from PubChem (CID 159000653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).