4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

C106H124F3N11O18S — CID 157068482

About 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen

4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (PubChem CID 157068482) has the molecular formula C106H124F3N11O18S and a molecular weight of 1929.28 g/mol. Its IUPAC name is 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• PubChem CID: 157068482
• Molecular Formula: C106H124F3N11O18S
• Molecular Weight: 1929.28 g/mol
• Exact Mass: 1927.88
• IUPAC Name: 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen
• SMILES: CC(C)C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CC(O)NS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OCCOC)c(OC)c2)CC1.COC1CC(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)CCC1OC[C@H](C)OC.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H27F3N2O3.C27H31N3O5.C27H36N2O5.C25H24N4O5S.3H2/c1-17(2)24(33)18-7-9-19(10-8-18)25(34)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)35-26;1-4-30-25-20-7-5-6-8-22(20)35-27(21(25)18-28-30)11-13-29(14-12-27)26(31)19-9-10-23(24(17-19)33-3)34-16-15-32-2;1-19(31-2)18-33-23-11-10-20(17-24(23)32-3)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-17(30)27-35(32,33)20-9-6-18(7-10-20)24(31)28-14-12-25(13-15-28)23-11-8-19(16-26)29(23)21-4-2-3-5-22(21)34-25;;;/h3-12,17,24,33H,13-16H2,1-2H3;5-10,17-18H,4,11-16H2,1-3H3;4-9,14,19-20,23-24H,10-13,15-18H2,1-3H3;2-11,17,27,30H,12-15H2,1H3;3*1H/t;;19-,20?,23?,24?;;;;/m..0..../s1
• InChIKey: ACDQCMAZBYVZHC-AQEFRNDISA-N
• XLogP: 16.99
• TPSA: 316.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.28
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The IUPAC name of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen (CID 157068482) is 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen.

What is the SMILES notation for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The canonical SMILES for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is CC(C)C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CC(O)NS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OCCOC)c(OC)c2)CC1.COC1CC(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)CCC1OC[C@H](C)OC.[H][H].[H][H].[H][H].

What is the InChIKey of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

The InChIKey is ACDQCMAZBYVZHC-AQEFRNDISA-N. The full InChI is InChI=1S/C27H27F3N2O3.C27H31N3O5.C27H36N2O5.C25H24N4O5S.3H2/c1-17(2)24(33)18-7-9-19(10-8-18)25(34)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)35-26;1-4-30-25-20-7-5-6-8-22(20)35-27(21(25)18-28-30)11-13-29(14-12-27)26(31)19-9-10-23(24(17-19)33-3)34-16-15-32-2;1-19(31-2)18-33-23-11-10-20(17-24(23)32-3)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-17(30)27-35(32,33)20-9-6-18(7-10-20)24(31)28-14-12-25(13-15-28)23-11-8-19(16-26)29(23)21-4-2-3-5-22(21)34-25;;;/h3-12,17,24,33H,13-16H2,1-2H3;5-10,17-18H,4,11-16H2,1-3H3;4-9,14,19-20,23-24H,10-13,15-18H2,1-3H3;2-11,17,27,30H,12-15H2,1H3;3*1H/t;;19-,20?,23?,24?;;;;/m..0..../s1.

What are the key properties of 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen?

4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen has a molecular weight of 1929.28 g/mol, XLogP of 16.99, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(1-hydroxyethyl)benzenesulfonamide;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;[4-(1-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-methoxy-4-[(2S)-2-methoxypropoxy]cyclohexyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen is sourced from PubChem (CID 157068482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).