3-azaspiro[5.5]undecane;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

C68H82Cl6N14OS3 — CID 157197094

About 3-azaspiro[5.5]undecane;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

3-azaspiro[5.5]undecane;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 (PubChem CID 157197094) has the molecular formula C68H82Cl6N14OS3 and a molecular weight of 1420.42 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecane;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.

Molecular Properties

• Compound Name: 3-azaspiro[5.5]undecane;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
• PubChem CID: 157197094
• Molecular Formula: C68H82Cl6N14OS3
• Molecular Weight: 1420.42 g/mol
• Exact Mass: 1416.41
• IUPAC Name: 3-azaspiro[5.5]undecane;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
• SMILES: C.C.C1CCC2(CC1)CCNCC2.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.N#N.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12
• InChI: InChI=1S/2C22H24Cl2N4S.C12H7Cl2N3OS.C10H19N.2CH4.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;;;1-2/h2*4-6,11,14-15H,1-3,7-10,12-13H2;1-6H,(H,16,18);11H,1-9H2;2*1H4
• InChIKey: AQJIWCSSYMNWSY-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 176.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.42
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecane;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?

The IUPAC name of 3-azaspiro[5.5]undecane;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 (CID 157197094) is 3-azaspiro[5.5]undecane;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.

What is the SMILES notation for 3-azaspiro[5.5]undecane;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?

The canonical SMILES for 3-azaspiro[5.5]undecane;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 is C.C.C1CCC2(CC1)CCNCC2.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.N#N.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.

What is the InChIKey of 3-azaspiro[5.5]undecane;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?

The InChIKey is AQJIWCSSYMNWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24Cl2N4S.C12H7Cl2N3OS.C10H19N.2CH4.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;;;1-2/h2*4-6,11,14-15H,1-3,7-10,12-13H2;1-6H,(H,16,18);11H,1-9H2;2*1H4;.

What are the key properties of 3-azaspiro[5.5]undecane;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?

3-azaspiro[5.5]undecane;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 has a molecular weight of 1420.42 g/mol, XLogP of 20.58, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azaspiro[5.5]undecane;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 is sourced from PubChem (CID 157197094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).