(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C22H32N2O2 — CID 118123767

IUPAC(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NC(C)(C)CO)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C22H32N2O2/c1-14-19-20(26)17-8-7-16(23-21(2,3)13-25)11-18(17)22(14,4)9-10-24(19)12-15-5-6-15/h7-8,11,14-15,19,23,25H,5-6,9-10,12-13H2,1-4H3/t14-,19-,22+/m0/s1
InChIKeyQQYFZOOTKZHQPE-OSGPJOMKSA-N
MW356.51 g/mol
LogP3.44
Rot. Bonds5

About (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 118123767) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID118123767
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1[C@H]2C(=O)c3ccc(NC(C)(C)CO)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C22H32N2O2/c1-14-19-20(26)17-8-7-16(23-21(2,3)13-25)11-18(17)22(14,4)9-10-24(19)12-15-5-6-15/h7-8,11,14-15,19,23,25H,5-6,9-10,12-13H2,1-4H3/t14-,19-,22+/m0/s1
InChIKeyQQYFZOOTKZHQPE-OSGPJOMKSA-N
XLogP3.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 118123767) is (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is C[C@H]1[C@H]2C(=O)c3ccc(NC(C)(C)CO)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is QQYFZOOTKZHQPE-OSGPJOMKSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-14-19-20(26)17-8-7-16(23-21(2,3)13-25)11-18(17)22(14,4)9-10-24(19)12-15-5-6-15/h7-8,11,14-15,19,23,25H,5-6,9-10,12-13H2,1-4H3/t14-,19-,22+/m0/s1.
What are the key properties of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 356.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 118123767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).