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

C30H46N4O2 — CID 166612080

IUPAC(10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCN(C)c3cc(ccn3)C(=O)N2)c1
InChIInChI=1S/C30H46N4O2/c1-22(2)25-13-10-12-24(18-25)20-31-21-28(35)27-17-23(3)11-8-6-5-7-9-16-34(4)29-19-26(14-15-32-29)30(36)33-27/h10,12-15,18-19,22-23,27-28,31,35H,5-9,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,27+,28-/m1/s1
InChIKeyCAMKVFITCFUPFN-KEKPKEOLSA-N
MW494.72 g/mol
LogP5.27
Rot. Bonds6

About (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 166612080) 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]-2,10-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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID166612080
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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCN(C)c3cc(ccn3)C(=O)N2)c1
InChIInChI=1S/C30H46N4O2/c1-22(2)25-13-10-12-24(18-25)20-31-21-28(35)27-17-23(3)11-8-6-5-7-9-16-34(4)29-19-26(14-15-32-29)30(36)33-27/h10,12-15,18-19,22-23,27-28,31,35H,5-9,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,27+,28-/m1/s1
InChIKeyCAMKVFITCFUPFN-KEKPKEOLSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 166612080) is (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-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]-2,10-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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCN(C)c3cc(ccn3)C(=O)N2)c1.
What is the InChIKey of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is CAMKVFITCFUPFN-KEKPKEOLSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-22(2)25-13-10-12-24(18-25)20-31-21-28(35)27-17-23(3)11-8-6-5-7-9-16-34(4)29-19-26(14-15-32-29)30(36)33-27/h10,12-15,18-19,22-23,27-28,31,35H,5-9,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,27+,28-/m1/s1.
What are the key properties of (10R,12S)-12-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2,10-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]-2,10-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 5.27, 6 rotatable bonds, 3 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]-2,10-dimethyl-2,13,18-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 166612080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).