(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C17H29ClN4O — CID 72910368

IUPAC(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H]2CC[C@H](C1)N(CCOC)C2
InChIInChI=1S/C17H29ClN4O/c1-4-16-15(17(18)20(2)19-16)12-21-9-13-5-6-14(11-21)22(10-13)7-8-23-3/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyBOMDYBKGJMERCL-UONOGXRCSA-N
MW340.90 g/mol
LogP2.18
Rot. Bonds6

About (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72910368) has the molecular formula C17H29ClN4O and a molecular weight of 340.90 g/mol. Its IUPAC name is (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72910368
Molecular FormulaC17H29ClN4O
Molecular Weight340.90 g/mol
Exact Mass340.20
IUPAC Name(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H]2CC[C@H](C1)N(CCOC)C2
InChIInChI=1S/C17H29ClN4O/c1-4-16-15(17(18)20(2)19-16)12-21-9-13-5-6-14(11-21)22(10-13)7-8-23-3/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyBOMDYBKGJMERCL-UONOGXRCSA-N
XLogP2.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72910368) is (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is CCc1nn(C)c(Cl)c1CN1C[C@@H]2CC[C@H](C1)N(CCOC)C2.
What is the InChIKey of (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is BOMDYBKGJMERCL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H29ClN4O/c1-4-16-15(17(18)20(2)19-16)12-21-9-13-5-6-14(11-21)22(10-13)7-8-23-3/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 340.90 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72910368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).