1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one

C17H29N5O3 — CID 110203928

IUPAC1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C17H29N5O3/c1-12(2)22-11-13(23)10-14(22)17-19-18-15-4-6-20(7-8-21(15)17)16(24)5-9-25-3/h12-14,23H,4-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyNRGTVPVSWHLRND-KGLIPLIRSA-N
MW351.45 g/mol
LogP0.22
Rot. Bonds5

About 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one

1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one (PubChem CID 110203928) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
PubChem CID110203928
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1
InChIInChI=1S/C17H29N5O3/c1-12(2)22-11-13(23)10-14(22)17-19-18-15-4-6-20(7-8-21(15)17)16(24)5-9-25-3/h12-14,23H,4-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyNRGTVPVSWHLRND-KGLIPLIRSA-N
XLogP0.22
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one (CID 110203928) is 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCc2nnc([C@@H]3C[C@@H](O)CN3C(C)C)n2CC1.
What is the InChIKey of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
The InChIKey is NRGTVPVSWHLRND-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-12(2)22-11-13(23)10-14(22)17-19-18-15-4-6-20(7-8-21(15)17)16(24)5-9-25-3/h12-14,23H,4-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one?
1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one has a molecular weight of 351.45 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 110203928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).