(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C16H26N6O2 — CID 133122957

IUPAC(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H26N6O2/c1-19(2)16(24)20-8-13-5-6-14(10-20)22(9-13)15(23)4-3-7-21-12-17-11-18-21/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyMSEMSXDUIJGQRJ-KGLIPLIRSA-N
MW334.42 g/mol
LogP0.66
Rot. Bonds4

About (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133122957) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133122957
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H26N6O2/c1-19(2)16(24)20-8-13-5-6-14(10-20)22(9-13)15(23)4-3-7-21-12-17-11-18-21/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyMSEMSXDUIJGQRJ-KGLIPLIRSA-N
XLogP0.66
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133122957) is (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCCn1cncn1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is MSEMSXDUIJGQRJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-19(2)16(24)20-8-13-5-6-14(10-20)22(9-13)15(23)4-3-7-21-12-17-11-18-21/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133122957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).