(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C16H23N7O2 — CID 133127979

IUPAC(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C16H23N7O2/c1-20(2)16(25)22-7-11-3-4-13(9-22)21(6-11)8-12-5-14(24)23-15(19-12)17-10-18-23/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyOZMWFCKQZUCCEP-AAEUAGOBSA-N
MW345.41 g/mol
LogP-0.00
Rot. Bonds2

About (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133127979) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133127979
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2
InChIInChI=1S/C16H23N7O2/c1-20(2)16(25)22-7-11-3-4-13(9-22)21(6-11)8-12-5-14(24)23-15(19-12)17-10-18-23/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyOZMWFCKQZUCCEP-AAEUAGOBSA-N
XLogP-0.00
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133127979) is (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(=O)n3[nH]cnc3n1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is OZMWFCKQZUCCEP-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-20(2)16(25)22-7-11-3-4-13(9-22)21(6-11)8-12-5-14(24)23-15(19-12)17-10-18-23/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,17,18,19)/t11-,13-/m0/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 345.41 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133127979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).