3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde

C71H85Cl6F3N14O2S3 — CID 167677734

IUPAC3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde
SMILESC.C1CCC2(CC1)CCNCC2.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.N#N.O=CC(F)(F)F.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.[2H]CC
InChIInChI=1S/2C22H24Cl2N4S.C12H7Cl2N3OS.C10H19N.C2HF3O.C2H6.CH4.N2/c2*23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22;13-7-2-1-3-8(10(7)14)19-9-6-16-12(18)17-5-4-15-11(9)17;1-2-4-10(5-3-1)6-8-11-9-7-10;3-2(4,5)1-6;1-2;;1-2/h2*4-6,11,14-15H,1-3,7-10,12-13H2;1-6H,(H,16,18);11H,1-9H2;1H;1-2H3;1H4;/i;;;;;1D;;
InChIKeyVBKLIJKMSLSKJJ-RLGPSGOWSA-N
MW1533.48 g/mol
LogP21.72
Rot. Bonds8

About 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde

3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde (PubChem CID 167677734) has the molecular formula C71H85Cl6F3N14O2S3 and a molecular weight of 1533.48 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde
PubChem CID167677734
Molecular FormulaC71H85Cl6F3N14O2S3
Molecular Weight1533.48 g/mol
Exact Mass1529.43
IUPAC Name3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde
SMILESC.C1CCC2(CC1)CCNCC2.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.N#N.O=CC(F)(F)F.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.[2H]CC
InChIInChI=1S/2C22H24Cl2N4S.C12H7Cl2N3OS.C10H19N.C2HF3O.C2H6.CH4.N2/c2*23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22;13-7-2-1-3-8(10(7)14)19-9-6-16-12(18)17-5-4-15-11(9)17;1-2-4-10(5-3-1)6-8-11-9-7-10;3-2(4,5)1-6;1-2;;1-2/h2*4-6,11,14-15H,1-3,7-10,12-13H2;1-6H,(H,16,18);11H,1-9H2;1H;1-2H3;1H4;/i;;;;;1D;;
InChIKeyVBKLIJKMSLSKJJ-RLGPSGOWSA-N
XLogP21.72
TPSA193.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.48
LogP ≤ 521.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde (CID 167677734) is 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde is C.C1CCC2(CC1)CCNCC2.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.N#N.O=CC(F)(F)F.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.[2H]CC.
What is the InChIKey of 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?
The InChIKey is VBKLIJKMSLSKJJ-RLGPSGOWSA-N. The full InChI is InChI=1S/2C22H24Cl2N4S.C12H7Cl2N3OS.C10H19N.C2HF3O.C2H6.CH4.N2/c2*23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22;13-7-2-1-3-8(10(7)14)19-9-6-16-12(18)17-5-4-15-11(9)17;1-2-4-10(5-3-1)6-8-11-9-7-10;3-2(4,5)1-6;1-2;;1-2/h2*4-6,11,14-15H,1-3,7-10,12-13H2;1-6H,(H,16,18);11H,1-9H2;1H;1-2H3;1H4;/i;;;;;1D;;.
What are the key properties of 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?
3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde has a molecular weight of 1533.48 g/mol, XLogP of 21.72, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaspiro[5.5]undecane;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;bis(3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane);methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167677734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).