[1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen

C104H114F3N11O13 — CID 161123244

About [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen

[1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen (PubChem CID 161123244) has the molecular formula C104H114F3N11O13 and a molecular weight of 1783.11 g/mol. Its IUPAC name is [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen.

Molecular Properties

• Compound Name: [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen
• PubChem CID: 161123244
• Molecular Formula: C104H114F3N11O13
• Molecular Weight: 1783.11 g/mol
• Exact Mass: 1781.85
• IUPAC Name: [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C)ccc23)cc1OC.COc1cc(OC(C)(C)C#N)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1O.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(CN)ccc23)ccc1OC(C)C.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H28N4O4.C27H31N3O3.C26H28N2O3.C24H21F3N2O3.3H2/c1-26(2,17-28)34-18-9-10-20(23(15-18)33-4)25(32)31-13-11-27(12-14-31)21-16-29-30(3)24(21)19-7-5-6-8-22(19)35-27;1-18(2)32-23-10-8-20(16-19(23)3)26(31)29-14-12-27(13-15-29)25-11-9-21(17-28)30(25)22-6-4-5-7-24(22)33-27;1-4-19-10-11-20(17-23(19)30-3)25(29)27-15-13-26(14-16-27)24-12-9-18(2)28(24)21-7-5-6-8-22(21)31-26;1-15-14-16(6-7-18(15)30)22(31)28-12-10-23(11-13-28)20-8-9-21(24(25,26)27)29(20)17-4-2-3-5-19(17)32-23;;;/h5-10,15-16H,11-14H2,1-4H3;4-11,16,18H,12-15,17,28H2,1-3H3;5-12,17H,4,13-16H2,1-3H3;2-9,14,30H,10-13H2,1H3;3*1H
• InChIKey: ULFLRIHVHTYOBF-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 257.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.11
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	2
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 [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The IUPAC name of [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen (CID 161123244) is [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen.

What is the SMILES notation for [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The canonical SMILES for [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen is CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C)ccc23)cc1OC.COc1cc(OC(C)(C)C#N)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1O.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(CN)ccc23)ccc1OC(C)C.[H][H].[H][H].[H][H].

What is the InChIKey of [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

The InChIKey is ULFLRIHVHTYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4.C27H31N3O3.C26H28N2O3.C24H21F3N2O3.3H2/c1-26(2,17-28)34-18-9-10-20(23(15-18)33-4)25(32)31-13-11-27(12-14-31)21-16-29-30(3)24(21)19-7-5-6-8-22(19)35-27;1-18(2)32-23-10-8-20(16-19(23)3)26(31)29-14-12-27(13-15-29)25-11-9-21(17-28)30(25)22-6-4-5-7-24(22)33-27;1-4-19-10-11-20(17-23(19)30-3)25(29)27-15-13-26(14-16-27)24-12-9-18(2)28(24)21-7-5-6-8-22(21)31-26;1-15-14-16(6-7-18(15)30)22(31)28-12-10-23(11-13-28)20-8-9-21(24(25,26)27)29(20)17-4-2-3-5-19(17)32-23;;;/h5-10,15-16H,11-14H2,1-4H3;4-11,16,18H,12-15,17,28H2,1-3H3;5-12,17H,4,13-16H2,1-3H3;2-9,14,30H,10-13H2,1H3;3*1H.

What are the key properties of [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen?

[1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen has a molecular weight of 1783.11 g/mol, XLogP of 19.51, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;(4-ethyl-3-methoxyphenyl)-(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(4-hydroxy-3-methylphenyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;2-[3-methoxy-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenoxy]-2-methylpropanenitrile;molecular hydrogen is sourced from PubChem (CID 161123244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).