(4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen

C99H96Cl2N12O13S — CID 157146349

About (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen

(4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen (PubChem CID 157146349) has the molecular formula C99H96Cl2N12O13S and a molecular weight of 1764.90 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen.

Molecular Properties

• Compound Name: (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen
• PubChem CID: 157146349
• Molecular Formula: C99H96Cl2N12O13S
• Molecular Weight: 1764.90 g/mol
• Exact Mass: 1762.63
• IUPAC Name: (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen
• SMILES: CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(CO)ccc2-n2c(C#N)ccc23)cc1.COc1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3ccccc3n2)CC1.[H][H]
• InChI: InChI=1S/C27H27N3O5S.C25H22N4O2.C24H25N3O3.C23H20Cl2N2O3.H2/c1-18(2)36(33,34)22-7-4-20(5-8-22)26(32)29-13-11-27(12-14-29)25-10-6-21(16-28)30(25)23-9-3-19(17-31)15-24(23)35-27;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;1-16-14-17(8-9-20(16)29-3)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-21(18)30-24;1-29-19-13-15(24)4-6-17(19)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)18-7-5-16(25)14-20(18)30-23;/h3-10,15,18,31H,11-14,17H2,1-2H3;2-11,16H,12-15H2,1H3;4-9,14-15H,10-13H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1H
• InChIKey: AKTABLJAKKEQJA-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 273.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.90
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen?

The IUPAC name of (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen (CID 157146349) is (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen.

What is the SMILES notation for (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen?

The canonical SMILES for (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(CO)ccc2-n2c(C#N)ccc23)cc1.COc1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3ccccc3n2)CC1.[H][H].

What is the InChIKey of (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen?

The InChIKey is AKTABLJAKKEQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S.C25H22N4O2.C24H25N3O3.C23H20Cl2N2O3.H2/c1-18(2)36(33,34)22-7-4-20(5-8-22)26(32)29-13-11-27(12-14-29)25-10-6-21(16-28)30(25)23-9-3-19(17-31)15-24(23)35-27;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;1-16-14-17(8-9-20(16)29-3)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-21(18)30-24;1-29-19-13-15(24)4-6-17(19)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)18-7-5-16(25)14-20(18)30-23;/h3-10,15,18,31H,11-14,17H2,1-2H3;2-11,16H,12-15H2,1H3;4-9,14-15H,10-13H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1H.

What are the key properties of (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen?

(4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen has a molecular weight of 1764.90 g/mol, XLogP of 17.20, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-methoxyphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;7'-(hydroxymethyl)-1-(4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylphenyl)-(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 hydrogen is sourced from PubChem (CID 157146349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).