N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

C18H29N5O2 — CID 72925851

IUPACN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(CC(=O)N(C)C)C2
InChIInChI=1S/C18H29N5O2/c1-14-6-8-19-23(14)9-7-17(24)22-11-15-4-5-16(22)12-21(10-15)13-18(25)20(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyKUMLOJQMQLWDJT-JKSUJKDBSA-N
MW347.46 g/mol
LogP0.59
Rot. Bonds5

About N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (PubChem CID 72925851) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
PubChem CID72925851
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(CC(=O)N(C)C)C2
InChIInChI=1S/C18H29N5O2/c1-14-6-8-19-23(14)9-7-17(24)22-11-15-4-5-16(22)12-21(10-15)13-18(25)20(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyKUMLOJQMQLWDJT-JKSUJKDBSA-N
XLogP0.59
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (CID 72925851) is N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is Cc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(CC(=O)N(C)C)C2.
What is the InChIKey of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The InChIKey is KUMLOJQMQLWDJT-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14-6-8-19-23(14)9-7-17(24)22-11-15-4-5-16(22)12-21(10-15)13-18(25)20(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is sourced from PubChem (CID 72925851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).