[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone

C19H30N4O — CID 133127344

IUPAC[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C
InChIInChI=1S/C19H30N4O/c1-4-23-14(3)18(13(2)20-23)19(24)22-11-16-7-8-17(12-22)21(10-16)9-15-5-6-15/h15-17H,4-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyPTCHWJZCPNCLFU-IRXDYDNUSA-N
MW330.48 g/mol
LogP2.47
Rot. Bonds4

About [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone

[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (PubChem CID 133127344) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
PubChem CID133127344
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C
InChIInChI=1S/C19H30N4O/c1-4-23-14(3)18(13(2)20-23)19(24)22-11-16-7-8-17(12-22)21(10-16)9-15-5-6-15/h15-17H,4-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyPTCHWJZCPNCLFU-IRXDYDNUSA-N
XLogP2.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (CID 133127344) is [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is CCn1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C.
What is the InChIKey of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is PTCHWJZCPNCLFU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N4O/c1-4-23-14(3)18(13(2)20-23)19(24)22-11-16-7-8-17(12-22)21(10-16)9-15-5-6-15/h15-17H,4-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 330.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 133127344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).