methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

C23H27N3O5 — CID 162519002

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
SMILESCOC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C23H27N3O5/c1-22(2,28)18-11-17(26-31-18)23(20(27)29-3)12-24-21(30-23)25-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,28H,4-9,12H2,1-3H3,(H,24,25)
InChIKeyXKBYMMBBAGZBKW-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (PubChem CID 162519002) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
PubChem CID162519002
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
SMILESCOC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C23H27N3O5/c1-22(2,28)18-11-17(26-31-18)23(20(27)29-3)12-24-21(30-23)25-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,28H,4-9,12H2,1-3H3,(H,24,25)
InChIKeyXKBYMMBBAGZBKW-UHFFFAOYSA-N
XLogP2.75
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (CID 162519002) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is COC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The InChIKey is XKBYMMBBAGZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-22(2,28)18-11-17(26-31-18)23(20(27)29-3)12-24-21(30-23)25-19-15-8-4-6-13(15)10-14-7-5-9-16(14)19/h10-11,28H,4-9,12H2,1-3H3,(H,24,25).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 162519002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).