4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride

C78H87Cl4N15O7S3 — CID 161078254

About 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride

4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride (PubChem CID 161078254) has the molecular formula C78H87Cl4N15O7S3 and a molecular weight of 1584.66 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride
• PubChem CID: 161078254
• Molecular Formula: C78H87Cl4N15O7S3
• Molecular Weight: 1584.66 g/mol
• Exact Mass: 1581.48
• IUPAC Name: 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2.Cl.Cn1ccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)c(Cl)c1=O.Cn1ccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cn2)c(Cl)c1=O
• InChI: InChI=1S/C28H32ClN5O3S.C27H30ClN5O3S.C23H24ClN5OS.ClH/c1-27(2,3)37-26(36)32-24-19-8-6-5-7-18(19)15-28(24)10-13-34(14-11-28)21-16-31-22(17-30-21)38-20-9-12-33(4)25(35)23(20)29;1-26(2,3)36-25(35)32-23-18-7-5-4-6-17(18)14-27(23)9-12-33(13-10-27)20-15-31-21(16-30-20)37-19-8-11-29-24(34)22(19)28;1-28-9-6-17(20(24)22(28)30)31-19-14-26-18(13-27-19)29-10-7-23(8-11-29)12-15-4-2-3-5-16(15)21(23)25;/h5-9,12,16-17,24H,10-11,13-15H2,1-4H3,(H,32,36);4-8,11,15-16,23H,9-10,12-14H2,1-3H3,(H,29,34)(H,32,35);2-6,9,13-14,21H,7-8,10-12,25H2,1H3;1H/t24-;23-;21-;/m111./s1
• InChIKey: IAVMMSDKEOONQW-CTXRDYQMSA-N
• XLogP: 15.01
• TPSA: 266.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.66
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride?

The IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride (CID 161078254) is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride.

What is the SMILES notation for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride?

The canonical SMILES for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2.Cl.Cn1ccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)c(Cl)c1=O.Cn1ccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cn2)c(Cl)c1=O.

What is the InChIKey of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride?

The InChIKey is IAVMMSDKEOONQW-CTXRDYQMSA-N. The full InChI is InChI=1S/C28H32ClN5O3S.C27H30ClN5O3S.C23H24ClN5OS.ClH/c1-27(2,3)37-26(36)32-24-19-8-6-5-7-18(19)15-28(24)10-13-34(14-11-28)21-16-31-22(17-30-21)38-20-9-12-33(4)25(35)23(20)29;1-26(2,3)36-25(35)32-23-18-7-5-4-6-17(18)14-27(23)9-12-33(13-10-27)20-15-31-21(16-30-20)37-19-8-11-29-24(34)22(19)28;1-28-9-6-17(20(24)22(28)30)31-19-14-26-18(13-27-19)29-10-7-23(8-11-29)12-15-4-2-3-5-16(15)21(23)25;/h5-9,12,16-17,24H,10-11,13-15H2,1-4H3,(H,32,36);4-8,11,15-16,23H,9-10,12-14H2,1-3H3,(H,29,34)(H,32,35);2-6,9,13-14,21H,7-8,10-12,25H2,1H3;1H/t24-;23-;21-;/m111./s1.

What are the key properties of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride?

4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride has a molecular weight of 1584.66 g/mol, XLogP of 15.01, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride is sourced from PubChem (CID 161078254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).