(2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone — IUPAC name, SMILES, InChIKey & properties

Name: (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone

(2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 160869865) has the molecular formula C73H75F3N8O10 and a molecular weight of 1281.44 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name	(2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID	160869865
Molecular Formula	C73H75F3N8O10
Molecular Weight	1281.44 g/mol
Exact Mass	1280.56
IUPAC Name	(2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone
SMILES	COc1cccc(OC)c1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C(C)(C)O.O=C(c1ccccc1OC(F)(F)F)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H]
InChI	InChI=1S/C26H29N3O3.C24H25N3O4.C23H19F3N2O3.H2/c1-17-15-18(9-10-20(17)25(2,3)31)24(30)29-13-11-26(12-14-29)21-16-27-28(4)23(21)19-7-5-6-8-22(19)32-26;1-26-22-16-7-4-5-8-18(16)31-24(17(22)15-25-26)11-13-27(14-12-24)23(28)21-19(29-2)9-6-10-20(21)30-3;24-23(25,26)31-18-8-3-1-6-16(18)21(29)27-14-11-22(12-15-27)20-10-5-13-28(20)17-7-2-4-9-19(17)30-22;/h5-10,15-16,31H,11-14H2,1-4H3;4-10,15H,11-14H2,1-3H3;1-10,13H,11-12,14-15H2;1H
InChIKey	SLPQFTCVKWVHLP-UHFFFAOYSA-N
XLogP	12.92
TPSA	177.11 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	7
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.44
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Analyze (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone (CID 160869865) is (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone is COc1cccc(OC)c1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C(C)(C)O.O=C(c1ccccc1OC(F)(F)F)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H].

What is the InChIKey of (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone?

The InChIKey is SLPQFTCVKWVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C24H25N3O4.C23H19F3N2O3.H2/c1-17-15-18(9-10-20(17)25(2,3)31)24(30)29-13-11-26(12-14-29)21-16-27-28(4)23(21)19-7-5-6-8-22(19)32-26;1-26-22-16-7-4-5-8-18(16)31-24(17(22)15-25-26)11-13-27(14-12-24)23(28)21-19(29-2)9-6-10-20(21)30-3;24-23(25,26)31-18-8-3-1-6-16(18)21(29)27-14-11-22(12-15-27)20-10-5-13-28(20)17-7-2-4-9-19(17)30-22;/h5-10,15-16,31H,11-14H2,1-4H3;4-10,15H,11-14H2,1-3H3;1-10,13H,11-12,14-15H2;1H.

What are the key properties of (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone?

Where does this data come from?

All data for (2,6-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen;spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 160869865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).