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

C30H46N4O3 — CID 166612081

IUPAC(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCOc1cc2cc(n1)NCCCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C30H46N4O3/c1-21(2)24-13-10-12-23(16-24)19-31-20-27(35)26-15-22(3)11-8-6-5-7-9-14-32-28-17-25(30(36)33-26)18-29(34-28)37-4/h10,12-13,16-18,21-22,26-27,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,34)(H,33,36)/t22-,26+,27-/m1/s1
InChIKeyUXXRZEWGKXNAEO-VYCLJVNGSA-N
MW510.72 g/mol
LogP5.26
Rot. Bonds7

About (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 166612081) has the molecular formula C30H46N4O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID166612081
Molecular FormulaC30H46N4O3
Molecular Weight510.72 g/mol
Exact Mass510.36
IUPAC Name(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCOc1cc2cc(n1)NCCCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C30H46N4O3/c1-21(2)24-13-10-12-23(16-24)19-31-20-27(35)26-15-22(3)11-8-6-5-7-9-14-32-28-17-25(30(36)33-26)18-29(34-28)37-4/h10,12-13,16-18,21-22,26-27,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,34)(H,33,36)/t22-,26+,27-/m1/s1
InChIKeyUXXRZEWGKXNAEO-VYCLJVNGSA-N
XLogP5.26
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 166612081) is (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is COc1cc2cc(n1)NCCCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O.
What is the InChIKey of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is UXXRZEWGKXNAEO-VYCLJVNGSA-N. The full InChI is InChI=1S/C30H46N4O3/c1-21(2)24-13-10-12-23(16-24)19-31-20-27(35)26-15-22(3)11-8-6-5-7-9-14-32-28-17-25(30(36)33-26)18-29(34-28)37-4/h10,12-13,16-18,21-22,26-27,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,34)(H,33,36)/t22-,26+,27-/m1/s1.
What are the key properties of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-17-methoxy-10-methyl-2,13,18-triazabicyclo[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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one has a molecular weight of 510.72 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 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]-17-methoxy-10-methyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 166612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).