(2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen

C79H82F3N9O13S — CID 159287051

About (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen

(2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen (PubChem CID 159287051) has the molecular formula C79H82F3N9O13S and a molecular weight of 1454.64 g/mol. Its IUPAC name is (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen
• PubChem CID: 159287051
• Molecular Formula: C79H82F3N9O13S
• Molecular Weight: 1454.64 g/mol
• Exact Mass: 1453.57
• IUPAC Name: (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen
• SMILES: CC(C)(C(=O)O)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OCC)c1C.COc1ccc2[nH]cc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)c2c1.[H][H]
• InChI: InChI=1S/C27H25F3N2O6S.C27H31N3O4.C25H24N4O3.H2/c1-25(2,24(34)35)39(36,37)18-9-7-17(8-10-18)23(33)31-15-13-26(14-16-31)21-11-12-22(27(28,29)30)32(21)19-5-3-4-6-20(19)38-26;1-5-32-22-12-11-20(25(18(22)3)33-6-2)26(31)30-15-13-27(14-16-30)21-17-28-29(4)24(21)19-9-7-8-10-23(19)34-27;1-28-23-17-5-3-4-6-22(17)32-25(20(23)15-27-28)9-11-29(12-10-25)24(30)19-14-26-21-8-7-16(31-2)13-18(19)21;/h3-12H,13-16H2,1-2H3,(H,34,35);7-12,17H,5-6,13-16H2,1-4H3;3-8,13-15,26H,9-12H2,1-2H3;1H
• InChIKey: KZQIPVNRBVMXME-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 244.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.64
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen?

The IUPAC name of (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen (CID 159287051) is (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen.

What is the SMILES notation for (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen?

The canonical SMILES for (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen is CC(C)(C(=O)O)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(OCC)c1C.COc1ccc2[nH]cc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)c2c1.[H][H].

What is the InChIKey of (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen?

The InChIKey is KZQIPVNRBVMXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6S.C27H31N3O4.C25H24N4O3.H2/c1-25(2,24(34)35)39(36,37)18-9-7-17(8-10-18)23(33)31-15-13-26(14-16-31)21-11-12-22(27(28,29)30)32(21)19-5-3-4-6-20(19)38-26;1-5-32-22-12-11-20(25(18(22)3)33-6-2)26(31)30-15-13-27(14-16-30)21-17-28-29(4)24(21)19-9-7-8-10-23(19)34-27;1-28-23-17-5-3-4-6-22(17)32-25(20(23)15-27-28)9-11-29(12-10-25)24(30)19-14-26-21-8-7-16(31-2)13-18(19)21;/h3-12H,13-16H2,1-2H3,(H,34,35);7-12,17H,5-6,13-16H2,1-4H3;3-8,13-15,26H,9-12H2,1-2H3;1H.

What are the key properties of (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen?

(2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen has a molecular weight of 1454.64 g/mol, XLogP of 13.72, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-diethoxy-3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(5-methoxy-1H-indol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-methyl-2-[4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenyl]sulfonylpropanoic acid;molecular hydrogen is sourced from PubChem (CID 159287051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).