(10R,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),15(19),16-trien-14-one

C30H46N4O2 — CID 166612079

IUPAC(10R,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),15(19),16-trien-14-one
SMILESCc1cc2cc(n1)NCCCCCCC[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)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10,12-13,16-18,21-22,27-28,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/t22-,27+,28-/m1/s1
InChIKeyRJCYRVMCBVJEKT-KKVCJECGSA-N
MW494.72 g/mol
LogP5.55
Rot. Bonds6

About (10R,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),15(19),16-trien-14-one

(10R,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),15(19),16-trien-14-one (PubChem CID 166612079) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (10R,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),15(19),16-trien-14-one.

Molecular Properties

Compound Name(10R,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),15(19),16-trien-14-one
PubChem CID166612079
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name(10R,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),15(19),16-trien-14-one
SMILESCc1cc2cc(n1)NCCCCCCC[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)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10,12-13,16-18,21-22,27-28,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/t22-,27+,28-/m1/s1
InChIKeyRJCYRVMCBVJEKT-KKVCJECGSA-N
XLogP5.55
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (10R,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),15(19),16-trien-14-one with MolForge

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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]-10,17-dimethyl-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]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 166612079) is (10R,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),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]-10,17-dimethyl-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]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is Cc1cc2cc(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]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is RJCYRVMCBVJEKT-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)11-8-6-5-7-9-14-32-29-18-26(30(36)34-27)16-23(4)33-29/h10,12-13,16-18,21-22,27-28,31,35H,5-9,11,14-15,19-20H2,1-4H3,(H,32,33)(H,34,36)/t22-,27+,28-/m1/s1.
What are the key properties of (10R,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),15(19),16-trien-14-one?
(10R,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),15(19),16-trien-14-one has a molecular weight of 494.72 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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]-10,17-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 166612079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).