(10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C31H31N3O3 — CID 40892763

About (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 40892763) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 40892763
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12
• InChI: InChI=1S/C31H31N3O3/c1-2-8-23-21(6-1)7-5-10-26(23)33-16-14-31(15-17-33)34-27(24-9-3-4-11-28(24)37-31)19-25(32-34)22-12-13-29-30(18-22)36-20-35-29/h1-4,6,8-9,11-13,18,26-27H,5,7,10,14-17,19-20H2/t26-,27-/m0/s1
• InChIKey: QIJHRSHWWHXCIW-SVBPBHIXSA-N
• XLogP: 5.83
• TPSA: 46.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 40892763) is (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

What is the SMILES notation for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The canonical SMILES for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is c1ccc2c(c1)CCC[C@@H]2N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12.

What is the InChIKey of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The InChIKey is QIJHRSHWWHXCIW-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-2-8-23-21(6-1)7-5-10-26(23)33-16-14-31(15-17-33)34-27(24-9-3-4-11-28(24)37-31)19-25(32-34)22-12-13-29-30(18-22)36-20-35-29/h1-4,6,8-9,11-13,18,26-27H,5,7,10,14-17,19-20H2/t26-,27-/m0/s1.

What are the key properties of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

(10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 493.61 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 40892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).