(1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

C27H28Cl2N4O2 — CID 155401127

About (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

(1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (PubChem CID 155401127) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
• PubChem CID: 155401127
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
• SMILES: Cc1nc(N2CCC3(CC2)Cc2cc(C(N)=O)ccc2[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C27H28Cl2N4O2/c1-15-19-7-6-17(25(30)35)12-18(19)13-27(15)8-10-33(11-9-27)26-22(14-34)32-24(16(2)31-26)20-4-3-5-21(28)23(20)29/h3-7,12,15,34H,8-11,13-14H2,1-2H3,(H2,30,35)/t15-/m1/s1
• InChIKey: IBUCJVYIHNNXNE-OAHLLOKOSA-N
• XLogP: 5.30
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?

The IUPAC name of (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (CID 155401127) is (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.

What is the SMILES notation for (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?

The canonical SMILES for (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is Cc1nc(N2CCC3(CC2)Cc2cc(C(N)=O)ccc2[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl.

What is the InChIKey of (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?

The InChIKey is IBUCJVYIHNNXNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-15-19-7-6-17(25(30)35)12-18(19)13-27(15)8-10-33(11-9-27)26-22(14-34)32-24(16(2)31-26)20-4-3-5-21(28)23(20)29/h3-7,12,15,34H,8-11,13-14H2,1-2H3,(H2,30,35)/t15-/m1/s1.

What are the key properties of (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?

(1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide has a molecular weight of 511.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 155401127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).