(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

C33H45N3O4 — CID 166612114

IUPAC(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C33H45N3O4/c1-23(2)26-12-9-11-25(17-26)21-34-22-31(37)30-16-24(3)10-7-5-4-6-8-14-39-29-19-27(32(38)36-30)18-28(20-29)33-35-13-15-40-33/h9,11-13,15,17-20,23-24,30-31,34,37H,4-8,10,14,16,21-22H2,1-3H3,(H,36,38)/t24-,30+,31-/m1/s1
InChIKeyMXQAURLKCWDAOZ-XGJRVREISA-N
MW547.74 g/mol
LogP6.47
Rot. Bonds7

About (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 166612114) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.

Molecular Properties

Compound Name(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID166612114
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C33H45N3O4/c1-23(2)26-12-9-11-25(17-26)21-34-22-31(37)30-16-24(3)10-7-5-4-6-8-14-39-29-19-27(32(38)36-30)18-28(20-29)33-35-13-15-40-33/h9,11-13,15,17-20,23-24,30-31,34,37H,4-8,10,14,16,21-22H2,1-3H3,(H,36,38)/t24-,30+,31-/m1/s1
InChIKeyMXQAURLKCWDAOZ-XGJRVREISA-N
XLogP6.47
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The IUPAC name of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 166612114) is (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.
What is the SMILES notation for (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The canonical SMILES for (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCOc3cc(cc(-c4ncco4)c3)C(=O)N2)c1.
What is the InChIKey of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is MXQAURLKCWDAOZ-XGJRVREISA-N. The full InChI is InChI=1S/C33H45N3O4/c1-23(2)26-12-9-11-25(17-26)21-34-22-31(37)30-16-24(3)10-7-5-4-6-8-14-39-29-19-27(32(38)36-30)18-28(20-29)33-35-13-15-40-33/h9,11-13,15,17-20,23-24,30-31,34,37H,4-8,10,14,16,21-22H2,1-3H3,(H,36,38)/t24-,30+,31-/m1/s1.
What are the key properties of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one has a molecular weight of 547.74 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 166612114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).