5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C20H33N5O2 — CID 56704431

IUPAC5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)nn(C)c1=O
InChIInChI=1S/C20H33N5O2/c1-3-25-18(21-22(2)20(25)27)15-9-13-24(14-10-15)19(26)16-7-6-12-23-11-5-4-8-17(16)23/h15-17H,3-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyVHONNLGWDGJUSK-IAGOWNOFSA-N
MW375.52 g/mol
LogP1.57
Rot. Bonds3

About 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56704431) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56704431
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)nn(C)c1=O
InChIInChI=1S/C20H33N5O2/c1-3-25-18(21-22(2)20(25)27)15-9-13-24(14-10-15)19(26)16-7-6-12-23-11-5-4-8-17(16)23/h15-17H,3-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyVHONNLGWDGJUSK-IAGOWNOFSA-N
XLogP1.57
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-5-({1-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56880671
2-Ethyl-9-[(2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72919922
3-(1-(2-cyclohexylacetyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541142
3-(1-(3-cyclohexylpropanoyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541144
3-(1-(4-butylcyclohexanecarbonyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541146
2-ethyl-9-[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97146845
2-ethyl-9-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97146846

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56704431) is 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VHONNLGWDGJUSK-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-3-25-18(21-22(2)20(25)27)15-9-13-24(14-10-15)19(26)16-7-6-12-23-11-5-4-8-17(16)23/h15-17H,3-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 375.52 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56704431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).