(4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C104H110F6N10O14 — CID 159692520

About (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 159692520) has the molecular formula C104H110F6N10O14 and a molecular weight of 1838.07 g/mol. Its IUPAC name is (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 159692520
• Molecular Formula: C104H110F6N10O14
• Molecular Weight: 1838.07 g/mol
• Exact Mass: 1836.81
• IUPAC Name: (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1CO.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1C(C)(C)C.COc1cc(C(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.C[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H27F3N2O4.C27H30N2O3.C26H25N3O4.C24H22F3N3O3.3H2/c1-25(2,35)19-8-7-17(15-18(19)16-33)24(34)31-13-11-26(12-14-31)22-9-10-23(27(28,29)30)32(22)20-5-3-4-6-21(20)36-26;1-26(2,3)20-12-11-19(18-23(20)31-4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)21-8-5-6-9-22(21)32-27;1-25(32,17-30)19-8-6-18(7-9-19)24(31)28-14-12-26(13-15-28)23-11-10-20(16-27)29(23)21-4-2-3-5-22(21)33-26;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)17-8-7-15(24(25,26)27)13-20(17)32-2;;;/h3-10,15,33,35H,11-14,16H2,1-2H3;5-12,15,18H,13-14,16-17H2,1-4H3;2-11,30,32H,12-15,17H2,1H3;3-8,13-14H,9-12H2,1-2H3;3*1H/t;;25-;;;;/m..0..../s1
• InChIKey: MWPCFYXPWQUUTA-IMMWYKNLSA-N
• XLogP: 18.50
• TPSA: 273.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.07
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 159692520) is (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1CO.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1C(C)(C)C.COc1cc(C(F)(F)F)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.C[C@](O)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is MWPCFYXPWQUUTA-IMMWYKNLSA-N. The full InChI is InChI=1S/C27H27F3N2O4.C27H30N2O3.C26H25N3O4.C24H22F3N3O3.3H2/c1-25(2,35)19-8-7-17(15-18(19)16-33)24(34)31-13-11-26(12-14-31)22-9-10-23(27(28,29)30)32(22)20-5-3-4-6-21(20)36-26;1-26(2,3)20-12-11-19(18-23(20)31-4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)21-8-5-6-9-22(21)32-27;1-25(32,17-30)19-8-6-18(7-9-19)24(31)28-14-12-26(13-15-28)23-11-10-20(16-27)29(23)21-4-2-3-5-22(21)33-26;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)17-8-7-15(24(25,26)27)13-20(17)32-2;;;/h3-10,15,33,35H,11-14,16H2,1-2H3;5-12,15,18H,13-14,16-17H2,1-4H3;2-11,30,32H,12-15,17H2,1H3;3-8,13-14H,9-12H2,1-2H3;3*1H/t;;25-;;;;/m..0..../s1.

What are the key properties of (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1838.07 g/mol, XLogP of 18.50, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159692520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).