(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one

C30H44N4O2 — CID 166612083

IUPAC(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one
SMILESC/C1=C\CCCCCCNc2cc(cc(C)n2)C(=O)N[C@H]([C@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C30H44N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10-13,16-18,21,27-28,31,35H,5-9,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/b22-11+/t27-,28+/m0/s1
InChIKeyRYKUKQNZLMAEPT-IAYOVPDSSA-N
MW492.71 g/mol
LogP5.47
Rot. Bonds6

About (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one

(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one (PubChem CID 166612083) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one.

Molecular Properties

Compound Name(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one
PubChem CID166612083
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one
SMILESC/C1=C\CCCCCCNc2cc(cc(C)n2)C(=O)N[C@H]([C@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C30H44N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10-13,16-18,21,27-28,31,35H,5-9,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/b22-11+/t27-,28+/m0/s1
InChIKeyRYKUKQNZLMAEPT-IAYOVPDSSA-N
XLogP5.47
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one?
The IUPAC name of (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one (CID 166612083) is (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one.
What is the SMILES notation for (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one?
The canonical SMILES for (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one is C/C1=C\CCCCCCNc2cc(cc(C)n2)C(=O)N[C@H]([C@H](O)CNCc2cccc(C(C)C)c2)C1.
What is the InChIKey of (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one?
The InChIKey is RYKUKQNZLMAEPT-IAYOVPDSSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10-13,16-18,21,27-28,31,35H,5-9,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/b22-11+/t27-,28+/m0/s1.
What are the key properties of (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one?
(9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one has a molecular weight of 492.71 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),9,15(19),16-tetraen-14-one is sourced from PubChem (CID 166612083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).