7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen

C109H120ClN11O19S — CID 159848323

About 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen

7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen (PubChem CID 159848323) has the molecular formula C109H120ClN11O19S and a molecular weight of 1955.74 g/mol. Its IUPAC name is 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen.

Molecular Properties

• Compound Name: 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen
• PubChem CID: 159848323
• Molecular Formula: C109H120ClN11O19S
• Molecular Weight: 1955.74 g/mol
• Exact Mass: 1953.82
• IUPAC Name: 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C#N)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC[C@@H](O)CO.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC1CCC(O)C1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(CNC=O)ccc23)ccc1OC(C)C.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H31N3O4.C28H30N2O5.C27H27N3O6.C26H24ClN3O4S.4H2/c1-19(2)34-24-10-8-21(16-20(24)3)27(33)30-14-12-28(13-15-30)26-11-9-22(17-29-18-32)31(26)23-6-4-5-7-25(23)35-28;1-33-25-17-19(8-11-24(25)34-21-10-9-20(31)18-21)27(32)29-15-12-28(13-16-29)26-7-4-14-30(26)22-5-2-3-6-23(22)35-28;1-34-24-14-18(6-8-23(24)35-17-20(32)16-31)26(33)29-12-10-27(11-13-29)25-9-7-19(15-28)30(25)21-4-2-3-5-22(21)36-27;1-17(2)35(32,33)21-7-3-18(4-8-21)25(31)29-13-11-26(12-14-29)24-10-6-20(16-28)30(24)22-9-5-19(27)15-23(22)34-26;;;;/h4-11,16,18-19H,12-15,17H2,1-3H3,(H,29,32);2-8,11,14,17,20-21,31H,9-10,12-13,15-16,18H2,1H3;2-9,14,20,31-32H,10-13,16-17H2,1H3;3-10,15,17H,11-14H2,1-2H3;4*1H/t;;20-;;;;;/m..0...../s1
• InChIKey: NPPGEJYFIQMDPD-XZHFTNLOSA-N
• XLogP: 16.95
• TPSA: 355.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.74
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen?

The IUPAC name of 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen (CID 159848323) is 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen.

What is the SMILES notation for 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen?

The canonical SMILES for 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2c(C#N)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC[C@@H](O)CO.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC1CCC(O)C1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(CNC=O)ccc23)ccc1OC(C)C.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen?

The InChIKey is NPPGEJYFIQMDPD-XZHFTNLOSA-N. The full InChI is InChI=1S/C28H31N3O4.C28H30N2O5.C27H27N3O6.C26H24ClN3O4S.4H2/c1-19(2)34-24-10-8-21(16-20(24)3)27(33)30-14-12-28(13-15-30)26-11-9-22(17-29-18-32)31(26)23-6-4-5-7-25(23)35-28;1-33-25-17-19(8-11-24(25)34-21-10-9-20(31)18-21)27(32)29-15-12-28(13-16-29)26-7-4-14-30(26)22-5-2-3-6-23(22)35-28;1-34-24-14-18(6-8-23(24)35-17-20(32)16-31)26(33)29-12-10-27(11-13-29)25-9-7-19(15-28)30(25)21-4-2-3-5-22(21)36-27;1-17(2)35(32,33)21-7-3-18(4-8-21)25(31)29-13-11-26(12-14-29)24-10-6-20(16-28)30(24)22-9-5-19(27)15-23(22)34-26;;;;/h4-11,16,18-19H,12-15,17H2,1-3H3,(H,29,32);2-8,11,14,17,20-21,31H,9-10,12-13,15-16,18H2,1H3;2-9,14,20,31-32H,10-13,16-17H2,1H3;3-10,15,17H,11-14H2,1-2H3;4*1H/t;;20-;;;;;/m..0...../s1.

What are the key properties of 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen?

7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen has a molecular weight of 1955.74 g/mol, XLogP of 16.95, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-chloro-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(3-hydroxycyclopentyl)oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]formamide;molecular hydrogen is sourced from PubChem (CID 159848323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).