(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H27N3O2 — CID 70749102

IUPAC(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cc(C)nc3c(C)cccc13)C2
InChIInChI=1S/C22H27N3O2/c1-4-10-25-17-9-8-16(21(25)26)12-24(13-17)22(27)19-11-15(3)23-20-14(2)6-5-7-18(19)20/h5-7,11,16-17H,4,8-10,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeySAMQRZLWBXTGCI-DLBZAZTESA-N
MW365.48 g/mol
LogP3.32
Rot. Bonds3

About (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70749102) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70749102
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cc(C)nc3c(C)cccc13)C2
InChIInChI=1S/C22H27N3O2/c1-4-10-25-17-9-8-16(21(25)26)12-24(13-17)22(27)19-11-15(3)23-20-14(2)6-5-7-18(19)20/h5-7,11,16-17H,4,8-10,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeySAMQRZLWBXTGCI-DLBZAZTESA-N
XLogP3.32
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70749102) is (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cc(C)nc3c(C)cccc13)C2.
What is the InChIKey of (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SAMQRZLWBXTGCI-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27N3O2/c1-4-10-25-17-9-8-16(21(25)26)12-24(13-17)22(27)19-11-15(3)23-20-14(2)6-5-7-18(19)20/h5-7,11,16-17H,4,8-10,12-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 365.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70749102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).