(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one

C78H78ClN9O9 — CID 157367861

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one (PubChem CID 157367861) has the molecular formula C78H78ClN9O9 and a molecular weight of 1320.99 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one
• PubChem CID: 157367861
• Molecular Formula: C78H78ClN9O9
• Molecular Weight: 1320.99 g/mol
• Exact Mass: 1319.56
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one
• SMILES: CCc1ccccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCC1CCCO1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cn(C)c3ccccc3c2=O)CC1
• InChI: InChI=1S/C28H29ClN2O4.C26H24N4O3.C24H25N3O2/c1-19-16-20(6-9-24(19)34-18-22-4-3-15-33-22)27(32)30-13-10-28(11-14-30)26-5-2-12-31(26)23-8-7-21(29)17-25(23)35-28;1-28-16-19(24(31)17-7-3-5-9-21(17)28)25(32)30-13-11-26(12-14-30)20-15-27-29(2)23(20)18-8-4-6-10-22(18)33-26;1-3-17-8-4-5-9-18(17)23(28)27-14-12-24(13-15-27)20-16-25-26(2)22(20)19-10-6-7-11-21(19)29-24/h2,5-9,12,16-17,22H,3-4,10-11,13-15,18H2,1H3;3-10,15-16H,11-14H2,1-2H3;4-11,16H,3,12-15H2,1-2H3
• InChIKey: BJKBSBIJZVOUAR-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 169.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.99
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one (CID 157367861) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one is CCc1ccccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCC1CCCO1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cn(C)c3ccccc3c2=O)CC1.

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one?

The InChIKey is BJKBSBIJZVOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4.C26H24N4O3.C24H25N3O2/c1-19-16-20(6-9-24(19)34-18-22-4-3-15-33-22)27(32)30-13-10-28(11-14-30)26-5-2-12-31(26)23-8-7-21(29)17-25(23)35-28;1-28-16-19(24(31)17-7-3-5-9-21(17)28)25(32)30-13-11-26(12-14-30)20-15-27-29(2)23(20)18-8-4-6-10-22(18)33-26;1-3-17-8-4-5-9-18(17)23(28)27-14-12-24(13-15-27)20-16-25-26(2)22(20)19-10-6-7-11-21(19)29-24/h2,5-9,12,16-17,22H,3-4,10-11,13-15,18H2,1H3;3-10,15-16H,11-14H2,1-2H3;4-11,16H,3,12-15H2,1-2H3.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one has a molecular weight of 1320.99 g/mol, XLogP of 13.16, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone;(2-ethylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-methyl-3-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)quinolin-4-one is sourced from PubChem (CID 157367861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).