ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol

C28H39N3O5 — CID 162518955

IUPACethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol
SMILESCCOC(=O)C1(c2cc(C(C)CC)on2)CCN=C(CNc2c3c(cc4c2CCC4)CCC3)O1.CO
InChIInChI=1S/C27H35N3O4.CH4O/c1-4-17(3)22-15-23(30-34-22)27(26(31)32-5-2)12-13-28-24(33-27)16-29-25-20-10-6-8-18(20)14-19-9-7-11-21(19)25;1-2/h14-15,17,29H,4-13,16H2,1-3H3;2H,1H3
InChIKeyCULRUZJWWGHOMC-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol

ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol (PubChem CID 162518955) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol.

Molecular Properties

Compound Nameethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol
PubChem CID162518955
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nameethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol
SMILESCCOC(=O)C1(c2cc(C(C)CC)on2)CCN=C(CNc2c3c(cc4c2CCC4)CCC3)O1.CO
InChIInChI=1S/C27H35N3O4.CH4O/c1-4-17(3)22-15-23(30-34-22)27(26(31)32-5-2)12-13-28-24(33-27)16-29-25-20-10-6-8-18(20)14-19-9-7-11-21(19)25;1-2/h14-15,17,29H,4-13,16H2,1-3H3;2H,1H3
InChIKeyCULRUZJWWGHOMC-UHFFFAOYSA-N
XLogP4.46
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol?
The IUPAC name of ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol (CID 162518955) is ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol.
What is the SMILES notation for ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol?
The canonical SMILES for ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol is CCOC(=O)C1(c2cc(C(C)CC)on2)CCN=C(CNc2c3c(cc4c2CCC4)CCC3)O1.CO.
What is the InChIKey of ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol?
The InChIKey is CULRUZJWWGHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.CH4O/c1-4-17(3)22-15-23(30-34-22)27(26(31)32-5-2)12-13-28-24(33-27)16-29-25-20-10-6-8-18(20)14-19-9-7-11-21(19)25;1-2/h14-15,17,29H,4-13,16H2,1-3H3;2H,1H3.
What are the key properties of ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol?
ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol has a molecular weight of 497.64 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-butan-2-yl-1,2-oxazol-3-yl)-2-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-4,5-dihydro-1,3-oxazine-6-carboxylate;methanol is sourced from PubChem (CID 162518955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).