[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]-(6-methoxy-3-pyridinyl)methanone

C20H28N6O3 — CID 110203931

IUPAC[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]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3nnc([C@@H]4C[C@@H](O)CN4C(C)C)n3CC2)cn1
InChIInChI=1S/C20H28N6O3/c1-13(2)26-12-15(27)10-16(26)19-23-22-17-6-7-24(8-9-25(17)19)20(28)14-4-5-18(29-3)21-11-14/h4-5,11,13,15-16,27H,6-10,12H2,1-3H3/t15-,16+/m1/s1
InChIKeyMABQIYZGCIPNLH-CVEARBPZSA-N
MW400.48 g/mol
LogP0.90
Rot. Bonds4

About [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]-(6-methoxy-3-pyridinyl)methanone

[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]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 110203931) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [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]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[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]-(6-methoxy-3-pyridinyl)methanone
PubChem CID110203931
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name[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]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3nnc([C@@H]4C[C@@H](O)CN4C(C)C)n3CC2)cn1
InChIInChI=1S/C20H28N6O3/c1-13(2)26-12-15(27)10-16(26)19-23-22-17-6-7-24(8-9-25(17)19)20(28)14-4-5-18(29-3)21-11-14/h4-5,11,13,15-16,27H,6-10,12H2,1-3H3/t15-,16+/m1/s1
InChIKeyMABQIYZGCIPNLH-CVEARBPZSA-N
XLogP0.90
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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]-(6-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[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]-quinolin-6-ylmethanone
CID 110203935
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110197765
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
N-cyclopropyl-2-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 51329173
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
N-butan-2-yl-2-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 134043905
(4-hydroxypiperidin-1-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 110890106
[(3R)-3-aminopyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129493227
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27661534

Frequently Asked Questions

What is the IUPAC name of [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]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [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]-(6-methoxy-3-pyridinyl)methanone (CID 110203931) is [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]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [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]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [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]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2CCc3nnc([C@@H]4C[C@@H](O)CN4C(C)C)n3CC2)cn1.
What is the InChIKey of [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]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is MABQIYZGCIPNLH-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13(2)26-12-15(27)10-16(26)19-23-22-17-6-7-24(8-9-25(17)19)20(28)14-4-5-18(29-3)21-11-14/h4-5,11,13,15-16,27H,6-10,12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of [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]-(6-methoxy-3-pyridinyl)methanone?
[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]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 400.48 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 110203931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).