1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one

C18H29NOS2 — CID 95235554

IUPAC1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C18H29NOS2/c20-18(4-2-1-3-17-5-6-21-22-17)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1
InChIKeyMTQLBSNIPJWOSQ-RNONSGAXSA-N
MW339.57 g/mol
LogP4.74
Rot. Bonds5

About 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one

1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one (PubChem CID 95235554) has the molecular formula C18H29NOS2 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
PubChem CID95235554
Molecular FormulaC18H29NOS2
Molecular Weight339.57 g/mol
Exact Mass339.17
IUPAC Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C18H29NOS2/c20-18(4-2-1-3-17-5-6-21-22-17)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1
InChIKeyMTQLBSNIPJWOSQ-RNONSGAXSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one (CID 95235554) is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The canonical SMILES for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CC2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
The InChIKey is MTQLBSNIPJWOSQ-RNONSGAXSA-N. The full InChI is InChI=1S/C18H29NOS2/c20-18(4-2-1-3-17-5-6-21-22-17)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1.
What are the key properties of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one?
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one has a molecular weight of 339.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-[(3R)-dithiolan-3-yl]pentan-1-one is sourced from PubChem (CID 95235554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).