(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C15H25N3O — CID 52941176

IUPAC(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESN[C@@H]1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C15H25N3O/c16-11-7-13-12-4-2-6-17-5-1-3-10(15(12)17)9-18(13)14(19)8-11/h10-13,15H,1-9,16H2/t10-,11-,12+,13+,15-/m0/s1
InChIKeyIJFXDTNYLMMUGZ-WHPHWUKISA-N
MW263.38 g/mol
LogP0.81
Rot. Bonds

About (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 52941176) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID52941176
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESN[C@@H]1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C15H25N3O/c16-11-7-13-12-4-2-6-17-5-1-3-10(15(12)17)9-18(13)14(19)8-11/h10-13,15H,1-9,16H2/t10-,11-,12+,13+,15-/m0/s1
InChIKeyIJFXDTNYLMMUGZ-WHPHWUKISA-N
XLogP0.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 52941176) is (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is N[C@@H]1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1.
What is the InChIKey of (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is IJFXDTNYLMMUGZ-WHPHWUKISA-N. The full InChI is InChI=1S/C15H25N3O/c16-11-7-13-12-4-2-6-17-5-1-3-10(15(12)17)9-18(13)14(19)8-11/h10-13,15H,1-9,16H2/t10-,11-,12+,13+,15-/m0/s1.
What are the key properties of (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 263.38 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,9S,17S)-4-amino-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 52941176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).