(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H31N3O2 — CID 110199412

IUPAC(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C20H31N3O2/c1-22-13-5-3-4-6-14-23(18-11-8-10-17(18)20(22)24)15-16-9-7-12-19(21-16)25-2/h7,9,12,17-18H,3-6,8,10-11,13-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyJXWBEXUJKFKVDU-MSOLQXFVSA-N
MW345.49 g/mol
LogP3.09
Rot. Bonds3

About (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199412) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199412
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C20H31N3O2/c1-22-13-5-3-4-6-14-23(18-11-8-10-17(18)20(22)24)15-16-9-7-12-19(21-16)25-2/h7,9,12,17-18H,3-6,8,10-11,13-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyJXWBEXUJKFKVDU-MSOLQXFVSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199412) is (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is COc1cccc(CN2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1.
What is the InChIKey of (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is JXWBEXUJKFKVDU-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-13-5-3-4-6-14-23(18-11-8-10-17(18)20(22)24)15-16-9-7-12-19(21-16)25-2/h7,9,12,17-18H,3-6,8,10-11,13-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 345.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(6-methoxy-2-pyridinyl)methyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).