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]-3-methylbutan-1-one

C16H27N5O2 — CID 110203964

IUPAC1-[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]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C)n2CC1
InChIInChI=1S/C16H27N5O2/c1-11(2)8-15(23)20-5-4-14-17-18-16(21(14)7-6-20)13-9-12(22)10-19(13)3/h11-13,22H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHSVFCNBSPZTZMV-OLZOCXBDSA-N
MW321.43 g/mol
LogP0.45
Rot. Bonds3

About 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]-3-methylbutan-1-one

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]-3-methylbutan-1-one (PubChem CID 110203964) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 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]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[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]-3-methylbutan-1-one
PubChem CID110203964
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[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]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C)n2CC1
InChIInChI=1S/C16H27N5O2/c1-11(2)8-15(23)20-5-4-14-17-18-16(21(14)7-6-20)13-9-12(22)10-19(13)3/h11-13,22H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHSVFCNBSPZTZMV-OLZOCXBDSA-N
XLogP0.45
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylbutan-1-one?
The IUPAC name of 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]-3-methylbutan-1-one (CID 110203964) is 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]-3-methylbutan-1-one.
What is the SMILES notation for 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]-3-methylbutan-1-one?
The canonical SMILES for 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]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C)n2CC1.
What is the InChIKey of 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]-3-methylbutan-1-one?
The InChIKey is HSVFCNBSPZTZMV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11(2)8-15(23)20-5-4-14-17-18-16(21(14)7-6-20)13-9-12(22)10-19(13)3/h11-13,22H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 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]-3-methylbutan-1-one?
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]-3-methylbutan-1-one has a molecular weight of 321.43 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylbutan-1-one is sourced from PubChem (CID 110203964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).