[4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C105H110F3N11O16 — CID 160775181

About [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

[4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 160775181) has the molecular formula C105H110F3N11O16 and a molecular weight of 1839.09 g/mol. Its IUPAC name is [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 160775181
• Molecular Formula: C105H110F3N11O16
• Molecular Weight: 1839.09 g/mol
• Exact Mass: 1837.81
• IUPAC Name: [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)nc2ccccc12.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCCO.COc1cc(OC(C)(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.[H][H]
• InChI: InChI=1S/C27H27F3N2O4.C27H31N3O4.C26H24N4O3.C25H26N2O5.H2/c1-18(17-34-2)35-22-10-9-19(16-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-5-13-32(24)21-6-3-4-7-23(21)36-26;1-26(2,3)33-18-10-11-20(23(16-18)32-5)25(31)30-14-12-27(13-15-30)21-17-28-29(4)24(21)19-8-6-7-9-22(19)34-27;1-29-24-18-8-4-6-10-22(18)33-26(19(24)16-27-29)11-13-30(14-12-26)25(31)21-15-23(32-2)17-7-3-5-9-20(17)28-21;1-30-22-17-18(8-9-21(22)31-16-15-28)24(29)26-13-10-25(11-14-26)23-7-4-12-27(23)19-5-2-3-6-20(19)32-25;/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3;6-11,16-17H,12-15H2,1-5H3;3-10,15-16H,11-14H2,1-2H3;2-9,12,17,28H,10-11,13-16H2,1H3;1H/t18-;;;;/m0..../s1
• InChIKey: RZVSDIHAXBBYPF-DEXDRMDJSA-N
• XLogP: 18.03
• TPSA: 261.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.09
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 160775181) is [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)nc2ccccc12.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCCO.COc1cc(OC(C)(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.[H][H].

What is the InChIKey of [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is RZVSDIHAXBBYPF-DEXDRMDJSA-N. The full InChI is InChI=1S/C27H27F3N2O4.C27H31N3O4.C26H24N4O3.C25H26N2O5.H2/c1-18(17-34-2)35-22-10-9-19(16-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-5-13-32(24)21-6-3-4-7-23(21)36-26;1-26(2,3)33-18-10-11-20(23(16-18)32-5)25(31)30-14-12-27(13-15-30)21-17-28-29(4)24(21)19-8-6-7-9-22(19)34-27;1-29-24-18-8-4-6-10-22(18)33-26(19(24)16-27-29)11-13-30(14-12-26)25(31)21-15-23(32-2)17-7-3-5-9-20(17)28-21;1-30-22-17-18(8-9-21(22)31-16-15-28)24(29)26-13-10-25(11-14-26)23-7-4-12-27(23)19-5-2-3-6-20(19)32-25;/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3;6-11,16-17H,12-15H2,1-5H3;3-10,15-16H,11-14H2,1-2H3;2-9,12,17,28H,10-11,13-16H2,1H3;1H/t18-;;;;/m0..../s1.

What are the key properties of [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

[4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1839.09 g/mol, XLogP of 18.03, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-1-methoxypropan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-methoxyquinolin-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 160775181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).