propyl 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

C25H31N3O5 — CID 162518970

IUPACpropyl 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
SMILESCCCOC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C25H31N3O5/c1-4-11-31-22(29)25(19-13-20(33-28-19)24(2,3)30)14-26-23(32-25)27-21-17-9-5-7-15(17)12-16-8-6-10-18(16)21/h12-13,30H,4-11,14H2,1-3H3,(H,26,27)
InChIKeyOAZLQZQKTWAVHW-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.53
Rot. Bonds6

About propyl 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

propyl 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 162518970) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is propyl 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 Namepropyl 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 CID162518970
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Namepropyl 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
SMILESCCCOC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C25H31N3O5/c1-4-11-31-22(29)25(19-13-20(33-28-19)24(2,3)30)14-26-23(32-25)27-21-17-9-5-7-15(17)12-16-8-6-10-18(16)21/h12-13,30H,4-11,14H2,1-3H3,(H,26,27)
InChIKeyOAZLQZQKTWAVHW-UHFFFAOYSA-N
XLogP3.53
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 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 propyl 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 propyl 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 162518970) is propyl 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 propyl 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 propyl 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 CCCOC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of propyl 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 OAZLQZQKTWAVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-11-31-22(29)25(19-13-20(33-28-19)24(2,3)30)14-26-23(32-25)27-21-17-9-5-7-15(17)12-16-8-6-10-18(16)21/h12-13,30H,4-11,14H2,1-3H3,(H,26,27).
What are the key properties of propyl 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?
propyl 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 453.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 162518970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).