(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one

C16H26N2O2 — CID 163194231

IUPAC(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
SMILESC[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CCC[C@@H](C1)[N@+]23[O-]
InChIInChI=1S/C16H26N2O2/c1-11-8-13-5-3-6-15-17-12(4-2-7-16(17)19)10-14(9-11)18(13,15)20/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15+,18-/m0/s1
InChIKeyMQPBZRMOAZLBEO-UAEUMWOFSA-N
MW278.40 g/mol
LogP2.76
Rot. Bonds

About (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one

(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one (PubChem CID 163194231) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one.

Molecular Properties

Compound Name(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
PubChem CID163194231
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
SMILESC[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CCC[C@@H](C1)[N@+]23[O-]
InChIInChI=1S/C16H26N2O2/c1-11-8-13-5-3-6-15-17-12(4-2-7-16(17)19)10-14(9-11)18(13,15)20/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15+,18-/m0/s1
InChIKeyMQPBZRMOAZLBEO-UAEUMWOFSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one?
The IUPAC name of (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one (CID 163194231) is (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one.
What is the SMILES notation for (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one?
The canonical SMILES for (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one is C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CCC[C@@H](C1)[N@+]23[O-].
What is the InChIKey of (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one?
The InChIKey is MQPBZRMOAZLBEO-UAEUMWOFSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11-8-13-5-3-6-15-17-12(4-2-7-16(17)19)10-14(9-11)18(13,15)20/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15+,18-/m0/s1.
What are the key properties of (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one?
(1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one has a molecular weight of 278.40 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R,11S,13S,17S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one is sourced from PubChem (CID 163194231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).