[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone

C17H27N5O2 — CID 72910885

IUPAC[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C17H27N5O2/c1-13-16(19-12-18-13)11-20-8-14-2-3-15(10-20)22(9-14)17(23)21-4-6-24-7-5-21/h12,14-15H,2-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyJNPLGAKVIGKWDY-LSDHHAIUSA-N
MW333.44 g/mol
LogP1.07
Rot. Bonds2

About [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone

[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone (PubChem CID 72910885) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
PubChem CID72910885
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C17H27N5O2/c1-13-16(19-12-18-13)11-20-8-14-2-3-15(10-20)22(9-14)17(23)21-4-6-24-7-5-21/h12,14-15H,2-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyJNPLGAKVIGKWDY-LSDHHAIUSA-N
XLogP1.07
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone (CID 72910885) is [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)N1CCOCC1)C2.
What is the InChIKey of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The InChIKey is JNPLGAKVIGKWDY-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13-16(19-12-18-13)11-20-8-14-2-3-15(10-20)22(9-14)17(23)21-4-6-24-7-5-21/h12,14-15H,2-11H2,1H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone has a molecular weight of 333.44 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 72910885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).