(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one

C30H46N4O2 — CID 166612082

IUPAC(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one
SMILESCc1cc2cc(n1)N(C)CCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C30H46N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-7-9-14-34(5)29-18-26(30(36)33-27)16-23(4)32-29/h10,12-13,16-18,21-22,27-28,31,35H,6-9,11,14-15,19-20H2,1-5H3,(H,33,36)/t22-,27+,28-/m1/s1
InChIKeyXYECBUMMVADKHR-KKVCJECGSA-N
MW494.72 g/mol
LogP5.19
Rot. Bonds6

About (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one

(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one (PubChem CID 166612082) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one.

Molecular Properties

Compound Name(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one
PubChem CID166612082
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one
SMILESCc1cc2cc(n1)N(C)CCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C30H46N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-7-9-14-34(5)29-18-26(30(36)33-27)16-23(4)32-29/h10,12-13,16-18,21-22,27-28,31,35H,6-9,11,14-15,19-20H2,1-5H3,(H,33,36)/t22-,27+,28-/m1/s1
InChIKeyXYECBUMMVADKHR-KKVCJECGSA-N
XLogP5.19
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one?
The IUPAC name of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one (CID 166612082) is (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one.
What is the SMILES notation for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one?
The canonical SMILES for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one is Cc1cc2cc(n1)N(C)CCCCCC[C@@H](C)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O.
What is the InChIKey of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one?
The InChIKey is XYECBUMMVADKHR-KKVCJECGSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-21(2)25-13-10-12-24(17-25)19-31-20-28(35)27-15-22(3)11-8-6-7-9-14-34(5)29-18-26(30(36)33-27)16-23(4)32-29/h10,12-13,16-18,21-22,27-28,31,35H,6-9,11,14-15,19-20H2,1-5H3,(H,33,36)/t22-,27+,28-/m1/s1.
What are the key properties of (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one?
(9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one has a molecular weight of 494.72 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,9,16-trimethyl-2,12,17-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-13-one is sourced from PubChem (CID 166612082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).