(4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen

C101H110Cl2N10O17S — CID 160888380

About (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen

(4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen (PubChem CID 160888380) has the molecular formula C101H110Cl2N10O17S and a molecular weight of 1839.02 g/mol. Its IUPAC name is (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 160888380
• Molecular Formula: C101H110Cl2N10O17S
• Molecular Weight: 1839.02 g/mol
• Exact Mass: 1836.71
• IUPAC Name: (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen
• SMILES: CCCCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COC(=O)c1cc(C)cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC[C@H](O)CO.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H29ClN2O3.C26H28N2O6.C25H23ClN2O4.C23H24N4O4S.3H2/c1-3-4-6-19-8-9-20(17-23(19)32-2)26(31)29-15-12-27(13-16-29)25-7-5-14-30(25)22-11-10-21(28)18-24(22)33-27;1-32-23-15-18(8-9-22(23)33-17-19(30)16-29)25(31)27-13-10-26(11-14-27)24-7-4-12-28(24)20-5-2-3-6-21(20)34-26;1-16-12-17(14-18(13-16)24(30)31-2)23(29)27-10-7-25(8-11-27)22-4-3-9-28(22)20-6-5-19(26)15-21(20)32-25;1-24-32(29,30)17-9-7-16(8-10-17)22(28)27-13-11-23(12-14-27)19-15-25-26(2)21(19)18-5-3-4-6-20(18)31-23;;;/h5,7-11,14,17-18H,3-4,6,12-13,15-16H2,1-2H3;2-9,12,15,19,29-30H,10-11,13-14,16-17H2,1H3;3-6,9,12-15H,7-8,10-11H2,1-2H3;3-10,15,24H,11-14H2,1-2H3;3*1H/t;19-;;;;;/m.1...../s1
• InChIKey: SNYBIZOWWHNTST-YQYYCPHQSA-N
• XLogP: 16.75
• TPSA: 291.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.02
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen (CID 160888380) is (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen is CCCCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.COC(=O)c1cc(C)cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC[C@H](O)CO.[H][H].[H][H].[H][H].

What is the InChIKey of (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

The InChIKey is SNYBIZOWWHNTST-YQYYCPHQSA-N. The full InChI is InChI=1S/C27H29ClN2O3.C26H28N2O6.C25H23ClN2O4.C23H24N4O4S.3H2/c1-3-4-6-19-8-9-20(17-23(19)32-2)26(31)29-15-12-27(13-16-29)25-7-5-14-30(25)22-11-10-21(28)18-24(22)33-27;1-32-23-15-18(8-9-22(23)33-17-19(30)16-29)25(31)27-13-10-26(11-14-27)24-7-4-12-28(24)20-5-2-3-6-21(20)34-26;1-16-12-17(14-18(13-16)24(30)31-2)23(29)27-10-7-25(8-11-27)22-4-3-9-28(22)20-6-5-19(26)15-21(20)32-25;1-24-32(29,30)17-9-7-16(8-10-17)22(28)27-13-11-23(12-14-27)19-15-25-26(2)21(19)18-5-3-4-6-20(18)31-23;;;/h5,7-11,14,17-18H,3-4,6,12-13,15-16H2,1-2H3;2-9,12,15,19,29-30H,10-11,13-14,16-17H2,1H3;3-6,9,12-15H,7-8,10-11H2,1-2H3;3-10,15,24H,11-14H2,1-2H3;3*1H/t;19-;;;;;/m.1...../s1.

What are the key properties of (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen?

(4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1839.02 g/mol, XLogP of 16.75, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butyl-3-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2R)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;methyl 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-5-methylbenzoate;N-methyl-4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160888380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).