6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one

C23H28N4O4 — CID 170381807

About 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one

6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one (PubChem CID 170381807) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one.

Molecular Properties

• Compound Name: 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one
• PubChem CID: 170381807
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one
• SMILES: O=C1Nc2nc(C(O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2OC12CCC2
• InChI: InChI=1S/C23H28N4O4/c28-17(14-27-11-8-15-4-1-2-5-16(15)13-27)12-24-21(29)18-6-7-19-20(25-18)26-22(30)23(31-19)9-3-10-23/h1-2,4-7,17,21,24,28-29H,3,8-14H2,(H,25,26,30)/t17-,21?/m0/s1
• InChIKey: DJBIABJFMIEFOM-PBVYKCSPSA-N
• XLogP: 1.33
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one?

The IUPAC name of 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one (CID 170381807) is 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one.

What is the SMILES notation for 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one?

The canonical SMILES for 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one is O=C1Nc2nc(C(O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2OC12CCC2.

What is the InChIKey of 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one?

The InChIKey is DJBIABJFMIEFOM-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-17(14-27-11-8-15-4-1-2-5-16(15)13-27)12-24-21(29)18-6-7-19-20(25-18)26-22(30)23(31-19)9-3-10-23/h1-2,4-7,17,21,24,28-29H,3,8-14H2,(H,25,26,30)/t17-,21?/m0/s1.

What are the key properties of 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one?

6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one has a molecular weight of 424.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one is sourced from PubChem (CID 170381807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).