2-cyclohexyl-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

C19H31N5O2 — CID 110203980

IUPAC2-cyclohexyl-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)CC1CCCCC1)CC2
InChIInChI=1S/C19H31N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h14-16,25H,2-13H2,1H3/t15-,16+/m1/s1
InChIKeyGKQLCCSWQAPDFW-CVEARBPZSA-N
MW361.49 g/mol
LogP1.37
Rot. Bonds3

About 2-cyclohexyl-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-cyclohexyl-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 110203980) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-cyclohexyl-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-cyclohexyl-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 CID110203980
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name2-cyclohexyl-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)CC1CCCCC1)CC2
InChIInChI=1S/C19H31N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h14-16,25H,2-13H2,1H3/t15-,16+/m1/s1
InChIKeyGKQLCCSWQAPDFW-CVEARBPZSA-N
XLogP1.37
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-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-cyclohexyl-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 110203980) is 2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)CC1CCCCC1)CC2.
What is the InChIKey of 2-cyclohexyl-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 GKQLCCSWQAPDFW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-13-15(25)12-16(22)19-21-20-17-7-8-23(9-10-24(17)19)18(26)11-14-5-3-2-4-6-14/h14-16,25H,2-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of 2-cyclohexyl-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-cyclohexyl-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 361.49 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-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 110203980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).