methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

C37H38ClN5O5S2 — CID 164761865

About methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (PubChem CID 164761865) has the molecular formula C37H38ClN5O5S2 and a molecular weight of 732.33 g/mol. Its IUPAC name is methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• PubChem CID: 164761865
• Molecular Formula: C37H38ClN5O5S2
• Molecular Weight: 732.33 g/mol
• Exact Mass: 731.20
• IUPAC Name: methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CSc5cc(O)c6ccccc6c5)n(C)n4)nn4c3COCC4)c2n1C
• InChI: InChI=1S/C37H38ClN5O5S2/c1-41-35-28(27(9-6-13-44)36(41)37(46)47-3)10-11-29(38)33(35)34-30(40-43-12-14-48-18-31(34)43)21-49-19-23-16-24(42(2)39-23)20-50-25-15-22-7-4-5-8-26(22)32(45)17-25/h4-5,7-8,10-11,15-17,44-45H,6,9,12-14,18-21H2,1-3H3
• InChIKey: RAZBSKRXHWSJKF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 116.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.33
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (CID 164761865) is methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CSc5cc(O)c6ccccc6c5)n(C)n4)nn4c3COCC4)c2n1C.

What is the InChIKey of methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The InChIKey is RAZBSKRXHWSJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN5O5S2/c1-41-35-28(27(9-6-13-44)36(41)37(46)47-3)10-11-29(38)33(35)34-30(40-43-12-14-48-18-31(34)43)21-49-19-23-16-24(42(2)39-23)20-50-25-15-22-7-4-5-8-26(22)32(45)17-25/h4-5,7-8,10-11,15-17,44-45H,6,9,12-14,18-21H2,1-3H3.

What are the key properties of methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate has a molecular weight of 732.33 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 164761865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).