(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

C17H25N3O — CID 57393438

IUPAC(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCC(OCC1CC1)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C17H25N3O/c1-11-8-18-9-15-7-14-5-6-16(19-17(14)20(11)15)12(2)21-10-13-3-4-13/h5-6,11-13,15,18H,3-4,7-10H2,1-2H3/t11-,12?,15-/m1/s1
InChIKeyHBPFKRQLQBROKQ-KKXIITGPSA-N
MW287.41 g/mol
LogP2.29
Rot. Bonds4

About (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (PubChem CID 57393438) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
PubChem CID57393438
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCC(OCC1CC1)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C17H25N3O/c1-11-8-18-9-15-7-14-5-6-16(19-17(14)20(11)15)12(2)21-10-13-3-4-13/h5-6,11-13,15,18H,3-4,7-10H2,1-2H3/t11-,12?,15-/m1/s1
InChIKeyHBPFKRQLQBROKQ-KKXIITGPSA-N
XLogP2.29
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (CID 57393438) is (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is CC(OCC1CC1)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The InChIKey is HBPFKRQLQBROKQ-KKXIITGPSA-N. The full InChI is InChI=1S/C17H25N3O/c1-11-8-18-9-15-7-14-5-6-16(19-17(14)20(11)15)12(2)21-10-13-3-4-13/h5-6,11-13,15,18H,3-4,7-10H2,1-2H3/t11-,12?,15-/m1/s1.
What are the key properties of (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
(9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene has a molecular weight of 287.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-[1-(cyclopropylmethoxy)ethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 57393438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).