2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone

C104H105N13O12 — CID 157082569

About 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone

2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone (PubChem CID 157082569) has the molecular formula C104H105N13O12 and a molecular weight of 1729.06 g/mol. Its IUPAC name is 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone.

Molecular Properties

• Compound Name: 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone
• PubChem CID: 157082569
• Molecular Formula: C104H105N13O12
• Molecular Weight: 1729.06 g/mol
• Exact Mass: 1727.80
• IUPAC Name: 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C#N.COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3c(c2)OC(C)(C)C3)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3ccccc3n2)CC1
• InChI: InChI=1S/C27H27N3O2.C26H29N3O5.C26H27N3O3.C25H22N4O2/c1-26(2,3)21-11-10-19(17-20(21)18-28)25(31)29-15-12-27(13-16-29)24-9-6-14-30(24)22-7-4-5-8-23(22)32-27;1-28-24-19-6-4-5-7-21(19)34-26(20(24)17-27-28)10-12-29(13-11-26)25(30)18-8-9-22(23(16-18)32-3)33-15-14-31-2;1-25(2)15-18-9-8-17(14-22(18)31-25)24(30)29-12-10-26(11-13-29)20-16-27-28(3)23(20)19-6-4-5-7-21(19)32-26;1-28-23-18-7-3-5-9-22(18)31-25(19(23)16-26-28)12-14-29(15-13-25)24(30)21-11-10-17-6-2-4-8-20(17)27-21/h4-11,14,17H,12-13,15-16H2,1-3H3;4-9,16-17H,10-15H2,1-3H3;4-9,14,16H,10-13,15H2,1-3H3;2-11,16H,12-15H2,1H3
• InChIKey: ADSJMKWCVWXZPW-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 250.15 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.06
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone?

The IUPAC name of 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone (CID 157082569) is 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone.

What is the SMILES notation for 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone?

The canonical SMILES for 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C#N.COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3c(c2)OC(C)(C)C3)CC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3ccccc3n2)CC1.

What is the InChIKey of 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone?

The InChIKey is ADSJMKWCVWXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C26H29N3O5.C26H27N3O3.C25H22N4O2/c1-26(2,3)21-11-10-19(17-20(21)18-28)25(31)29-15-12-27(13-16-29)24-9-6-14-30(24)22-7-4-5-8-23(22)32-27;1-28-24-19-6-4-5-7-21(19)34-26(20(24)17-27-28)10-12-29(13-11-26)25(30)18-8-9-22(23(16-18)32-3)33-15-14-31-2;1-25(2)15-18-9-8-17(14-22(18)31-25)24(30)29-12-10-26(11-13-29)20-16-27-28(3)23(20)19-6-4-5-7-21(19)32-26;1-28-23-18-7-3-5-9-22(18)31-25(19(23)16-26-28)12-14-29(15-13-25)24(30)21-11-10-17-6-2-4-8-20(17)27-21/h4-11,14,17H,12-13,15-16H2,1-3H3;4-9,16-17H,10-15H2,1-3H3;4-9,14,16H,10-13,15H2,1-3H3;2-11,16H,12-15H2,1H3.

What are the key properties of 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone?

2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone has a molecular weight of 1729.06 g/mol, XLogP of 17.30, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;(2,2-dimethyl-3H-1-benzofuran-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methoxy-4-(2-methoxyethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-2-ylmethanone is sourced from PubChem (CID 157082569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).