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

C20H33N5O2 — CID 56880671

IUPAC3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)n[nH]c1=O
InChIInChI=1S/C20H33N5O2/c1-2-25-18(21-22-20(25)27)14-15-8-12-24(13-9-15)19(26)16-6-5-11-23-10-4-3-7-17(16)23/h15-17H,2-14H2,1H3,(H,22,27)/t16-,17-/m1/s1
InChIKeyIIIDUVZIDDXSOO-IAGOWNOFSA-N
MW375.52 g/mol
LogP1.64
Rot. Bonds4

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

3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56880671) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56880671
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)n[nH]c1=O
InChIInChI=1S/C20H33N5O2/c1-2-25-18(21-22-20(25)27)14-15-8-12-24(13-9-15)19(26)16-6-5-11-23-10-4-3-7-17(16)23/h15-17H,2-14H2,1H3,(H,22,27)/t16-,17-/m1/s1
InChIKeyIIIDUVZIDDXSOO-IAGOWNOFSA-N
XLogP1.64
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56880671) is 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C(=O)[C@@H]3CCCN4CCCC[C@H]34)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IIIDUVZIDDXSOO-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-2-25-18(21-22-20(25)27)14-15-8-12-24(13-9-15)19(26)16-6-5-11-23-10-4-3-7-17(16)23/h15-17H,2-14H2,1H3,(H,22,27)/t16-,17-/m1/s1.
What are the key properties of 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 375.52 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56880671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).