(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one

C31H45N3O3 — CID 166612101

IUPAC(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CC/C=C/CCCNc3cc(CO)cc(c3)C(=O)N2)c1
InChIInChI=1S/C31H45N3O3/c1-22(2)26-12-9-11-24(15-26)19-32-20-30(36)29-14-23(3)10-7-5-4-6-8-13-33-28-17-25(21-35)16-27(18-28)31(37)34-29/h4-5,9,11-12,15-18,22-23,29-30,32-33,35-36H,6-8,10,13-14,19-21H2,1-3H3,(H,34,37)/b5-4+/t23-,29+,30-/m1/s1
InChIKeyKHWHRYBIKPUTON-NEPPCMJUSA-N
MW507.72 g/mol
LogP5.12
Rot. Bonds7

About (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one

(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one (PubChem CID 166612101) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one.

Molecular Properties

Compound Name(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one
PubChem CID166612101
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CC/C=C/CCCNc3cc(CO)cc(c3)C(=O)N2)c1
InChIInChI=1S/C31H45N3O3/c1-22(2)26-12-9-11-24(15-26)19-32-20-30(36)29-14-23(3)10-7-5-4-6-8-13-33-28-17-25(21-35)16-27(18-28)31(37)34-29/h4-5,9,11-12,15-18,22-23,29-30,32-33,35-36H,6-8,10,13-14,19-21H2,1-3H3,(H,34,37)/b5-4+/t23-,29+,30-/m1/s1
InChIKeyKHWHRYBIKPUTON-NEPPCMJUSA-N
XLogP5.12
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one?
The IUPAC name of (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one (CID 166612101) is (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one.
What is the SMILES notation for (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one?
The canonical SMILES for (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CC/C=C/CCCNc3cc(CO)cc(c3)C(=O)N2)c1.
What is the InChIKey of (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one?
The InChIKey is KHWHRYBIKPUTON-NEPPCMJUSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-22(2)26-12-9-11-24(15-26)19-32-20-30(36)29-14-23(3)10-7-5-4-6-8-13-33-28-17-25(21-35)16-27(18-28)31(37)34-29/h4-5,9,11-12,15-18,22-23,29-30,32-33,35-36H,6-8,10,13-14,19-21H2,1-3H3,(H,34,37)/b5-4+/t23-,29+,30-/m1/s1.
What are the key properties of (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one?
(6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one has a molecular weight of 507.72 g/mol, XLogP of 5.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10R,12S)-17-(hydroxymethyl)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(18),6,15(19),16-tetraen-14-one is sourced from PubChem (CID 166612101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).