(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H23N3O2 — CID 72892165

IUPAC(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCOc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C
InChIInChI=1S/C16H23N3O2/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20/h7,12-13,18H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyDVFNZGLENOBGQY-OLZOCXBDSA-N
MW289.38 g/mol
LogP1.56
Rot. Bonds3

About (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 72892165) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID72892165
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCOc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C
InChIInChI=1S/C16H23N3O2/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20/h7,12-13,18H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyDVFNZGLENOBGQY-OLZOCXBDSA-N
XLogP1.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 72892165) is (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is COc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.
What is the InChIKey of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is DVFNZGLENOBGQY-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20/h7,12-13,18H,4-6,8-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 289.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 72892165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).