[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen

C81H85Cl3N10O10S — CID 159409579

About [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen

[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen (PubChem CID 159409579) has the molecular formula C81H85Cl3N10O10S and a molecular weight of 1497.06 g/mol. Its IUPAC name is [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159409579
• Molecular Formula: C81H85Cl3N10O10S
• Molecular Weight: 1497.06 g/mol
• Exact Mass: 1494.52
• IUPAC Name: [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen
• SMILES: CNC(=O)c1ccc2n1-c1ccc(Cl)cc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C28H25Cl2N3O2.C28H30ClN3O4.C25H26N4O4S.2H2/c1-18-5-6-19(2)33(18)24-16-20(29)7-9-22(24)27(34)31-14-11-28(12-15-31)26-4-3-13-32(26)23-10-8-21(30)17-25(23)35-28;1-17(2)35-23-9-5-19(15-18(23)3)27(34)31-13-11-28(12-14-31)25-10-8-22(26(33)30-4)32(25)21-7-6-20(29)16-24(21)36-28;1-28-23-20-4-2-3-5-22(20)33-25(21(23)16-26-28)12-14-29(15-13-25)24(30)17-6-10-19(11-7-17)34(31,32)27-18-8-9-18;;/h3-10,13,16-17H,11-12,14-15H2,1-2H3;5-10,15-17H,11-14H2,1-4H3,(H,30,33);2-7,10-11,16,18,27H,8-9,12-15H2,1H3;2*1H
• InChIKey: LOKDRRZPDPQJBQ-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 205.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.06
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen (CID 159409579) is [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen is CNC(=O)c1ccc2n1-c1ccc(Cl)cc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1.[H][H].[H][H].

What is the InChIKey of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The InChIKey is LOKDRRZPDPQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2.C28H30ClN3O4.C25H26N4O4S.2H2/c1-18-5-6-19(2)33(18)24-16-20(29)7-9-22(24)27(34)31-14-11-28(12-15-31)26-4-3-13-32(26)23-10-8-21(30)17-25(23)35-28;1-17(2)35-23-9-5-19(15-18(23)3)27(34)31-13-11-28(12-14-31)25-10-8-22(26(33)30-4)32(25)21-7-6-20(29)16-24(21)36-28;1-28-23-20-4-2-3-5-22(20)33-25(21(23)16-26-28)12-14-29(15-13-25)24(30)17-6-10-19(11-7-17)34(31,32)27-18-8-9-18;;/h3-10,13,16-17H,11-12,14-15H2,1-2H3;5-10,15-17H,11-14H2,1-4H3,(H,30,33);2-7,10-11,16,18,27H,8-9,12-15H2,1H3;2*1H.

What are the key properties of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1497.06 g/mol, XLogP of 15.37, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-chloro-N-methyl-1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carboxamide;N-cyclopropyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159409579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).