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

C16H25Cl2N3O2 — CID 154925030

IUPAC(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride
SMILESCOc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/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;2*1H/t12-,13+;;/m1../s1
InChIKeyTYMQTOZRFFESDK-VAALMUBNSA-N
MW362.30 g/mol
LogP2.40
Rot. Bonds3

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

(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride (PubChem CID 154925030) has the molecular formula C16H25Cl2N3O2 and a molecular weight of 362.30 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;dihydrochloride.

Molecular Properties

Compound Name(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride
PubChem CID154925030
Molecular FormulaC16H25Cl2N3O2
Molecular Weight362.30 g/mol
Exact Mass361.13
IUPAC Name(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride
SMILESCOc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/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;2*1H/t12-,13+;;/m1../s1
InChIKeyTYMQTOZRFFESDK-VAALMUBNSA-N
XLogP2.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.40
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;dihydrochloride?
The IUPAC name of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride (CID 154925030) is (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride is COc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.Cl.Cl.
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;dihydrochloride?
The InChIKey is TYMQTOZRFFESDK-VAALMUBNSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/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;2*1H/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;dihydrochloride?
(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 2.40, 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;dihydrochloride is sourced from PubChem (CID 154925030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).