N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide

C22H35N5O3 — CID 78898781

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(c2nnc3n2CCCCC3)C1)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C22H35N5O3/c28-20(23-18-7-9-22(10-8-18)29-13-14-30-22)16-26-11-4-5-17(15-26)21-25-24-19-6-2-1-3-12-27(19)21/h17-18H,1-16H2,(H,23,28)
InChIKeyXAHHEXZVRNANTE-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.99
Rot. Bonds4

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide (PubChem CID 78898781) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
PubChem CID78898781
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(c2nnc3n2CCCCC3)C1)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C22H35N5O3/c28-20(23-18-7-9-22(10-8-18)29-13-14-30-22)16-26-11-4-5-17(15-26)21-25-24-19-6-2-1-3-12-27(19)21/h17-18H,1-16H2,(H,23,28)
InChIKeyXAHHEXZVRNANTE-UHFFFAOYSA-N
XLogP1.99
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]acetamide
CID 112821889
(3R)-3-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]oxolan-2-one
CID 95286671
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide
CID 95157303
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870724
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42947360
(3R,6S)-1-[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
CID 95621671
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
CID 99805598
2-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 71878492
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide (CID 78898781) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide is O=C(CN1CCCC(c2nnc3n2CCCCC3)C1)NC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
The InChIKey is XAHHEXZVRNANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c28-20(23-18-7-9-22(10-8-18)29-13-14-30-22)16-26-11-4-5-17(15-26)21-25-24-19-6-2-1-3-12-27(19)21/h17-18H,1-16H2,(H,23,28).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 78898781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).