N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide

C19H32N6O3 — CID 167754196

IUPACN-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
SMILESCN1CCN(CCc2cn(CCNC(=O)C3CCCC34OCCO4)nn2)CC1
InChIInChI=1S/C19H32N6O3/c1-23-9-11-24(12-10-23)7-4-16-15-25(22-21-16)8-6-20-18(26)17-3-2-5-19(17)27-13-14-28-19/h15,17H,2-14H2,1H3,(H,20,26)
InChIKeyPQVXJWBBWPHFBC-UHFFFAOYSA-N
MW392.50 g/mol
LogP-0.27
Rot. Bonds7

About N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide

N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide (PubChem CID 167754196) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
PubChem CID167754196
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC NameN-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
SMILESCN1CCN(CCc2cn(CCNC(=O)C3CCCC34OCCO4)nn2)CC1
InChIInChI=1S/C19H32N6O3/c1-23-9-11-24(12-10-23)7-4-16-15-25(22-21-16)8-6-20-18(26)17-3-2-5-19(17)27-13-14-28-19/h15,17H,2-14H2,1H3,(H,20,26)
InChIKeyPQVXJWBBWPHFBC-UHFFFAOYSA-N
XLogP-0.27
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The IUPAC name of N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide (CID 167754196) is N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The canonical SMILES for N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide is CN1CCN(CCc2cn(CCNC(=O)C3CCCC34OCCO4)nn2)CC1.
What is the InChIKey of N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The InChIKey is PQVXJWBBWPHFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-23-9-11-24(12-10-23)7-4-16-15-25(22-21-16)8-6-20-18(26)17-3-2-5-19(17)27-13-14-28-19/h15,17H,2-14H2,1H3,(H,20,26).
What are the key properties of N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide has a molecular weight of 392.50 g/mol, XLogP of -0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]triazol-1-yl]ethyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide is sourced from PubChem (CID 167754196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).