(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C19H26N2O — CID 11779453

IUPAC(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIInChI=1S/C19H26N2O/c1-3-19-8-9-21(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(20)10-16(15)19/h6-7,10,12-13,17H,3-5,8-9,11,20H2,1-2H3/t12-,17?,19-/m0/s1
InChIKeyVPXQAIQQOWVVPG-BKBNBNODSA-N
MW298.43 g/mol
LogP3.23
Rot. Bonds3

About (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 11779453) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID11779453
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIInChI=1S/C19H26N2O/c1-3-19-8-9-21(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(20)10-16(15)19/h6-7,10,12-13,17H,3-5,8-9,11,20H2,1-2H3/t12-,17?,19-/m0/s1
InChIKeyVPXQAIQQOWVVPG-BKBNBNODSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 11779453) is (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C.
What is the InChIKey of (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is VPXQAIQQOWVVPG-BKBNBNODSA-N. The full InChI is InChI=1S/C19H26N2O/c1-3-19-8-9-21(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(20)10-16(15)19/h6-7,10,12-13,17H,3-5,8-9,11,20H2,1-2H3/t12-,17?,19-/m0/s1.
What are the key properties of (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 298.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-4-amino-10-(cyclopropylmethyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 11779453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).