(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione

C31H45N3O3 — CID 68538837

IUPAC(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cccc(c2)C1=O
InChIInChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1
InChIKeyMYMHIVTZLXPTIU-LDVROUIZSA-N
MW507.72 g/mol
LogP5.12
Rot. Bonds7

About (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione

(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (PubChem CID 68538837) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.

Molecular Properties

Compound Name(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
PubChem CID68538837
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESCCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cccc(c2)C1=O
InChIInChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1
InChIKeyMYMHIVTZLXPTIU-LDVROUIZSA-N
XLogP5.12
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The IUPAC name of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione (CID 68538837) is (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione.
What is the SMILES notation for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The canonical SMILES for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is CCN1CCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)NC(=O)c2cccc(c2)C1=O.
What is the InChIKey of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
The InChIKey is MYMHIVTZLXPTIU-LDVROUIZSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1.
What are the key properties of (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione?
(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione has a molecular weight of 507.72 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione is sourced from PubChem (CID 68538837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).