2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C18H29N5O2 — CID 110203981

IUPAC2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C18H29N5O2/c1-21-12-14(24)11-15(21)18-20-19-16-6-7-22(8-9-23(16)18)17(25)10-13-4-2-3-5-13/h13-15,24H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyFSWJCZIIPKBXCG-CABCVRRESA-N
MW347.46 g/mol
LogP0.98
Rot. Bonds3

About 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 110203981) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID110203981
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)CC1CCCC1)CC2
InChIInChI=1S/C18H29N5O2/c1-21-12-14(24)11-15(21)18-20-19-16-6-7-22(8-9-23(16)18)17(25)10-13-4-2-3-5-13/h13-15,24H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyFSWJCZIIPKBXCG-CABCVRRESA-N
XLogP0.98
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 110203981) is 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)CC1CCCC1)CC2.
What is the InChIKey of 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is FSWJCZIIPKBXCG-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21-12-14(24)11-15(21)18-20-19-16-6-7-22(8-9-23(16)18)17(25)10-13-4-2-3-5-13/h13-15,24H,2-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 110203981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).