(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H25N3O2 — CID 110199280

IUPAC(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)c2ccncc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H25N3O2/c22-17-15-6-5-7-16(15)21(13-4-2-1-3-10-20-17)18(23)14-8-11-19-12-9-14/h8-9,11-12,15-16H,1-7,10,13H2,(H,20,22)/t15-,16+/m1/s1
InChIKeyJJDLUILIJGIBJH-CVEARBPZSA-N
MW315.42 g/mol
LogP2.38
Rot. Bonds1

About (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199280) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199280
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)c2ccncc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H25N3O2/c22-17-15-6-5-7-16(15)21(13-4-2-1-3-10-20-17)18(23)14-8-11-19-12-9-14/h8-9,11-12,15-16H,1-7,10,13H2,(H,20,22)/t15-,16+/m1/s1
InChIKeyJJDLUILIJGIBJH-CVEARBPZSA-N
XLogP2.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199280) is (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)c2ccncc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is JJDLUILIJGIBJH-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-17-15-6-5-7-16(15)21(13-4-2-1-3-10-20-17)18(23)14-8-11-19-12-9-14/h8-9,11-12,15-16H,1-7,10,13H2,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 315.42 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(pyridine-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).