[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

C23H28N6O2 — CID 110203935

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]-quinolin-6-ylmethanone
SMILESCC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1ccc3ncccc3c1)CC2
InChIInChI=1S/C23H28N6O2/c1-15(2)29-14-18(30)13-20(29)22-26-25-21-7-9-27(10-11-28(21)22)23(31)17-5-6-19-16(12-17)4-3-8-24-19/h3-6,8,12,15,18,20,30H,7,9-11,13-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyDLABTQBVYGGCKQ-QUCCMNQESA-N
MW420.52 g/mol
LogP2.04
Rot. Bonds3

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]-quinolin-6-ylmethanone

[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 (PubChem CID 110203935) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 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]-quinolin-6-ylmethanone.

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]-quinolin-6-ylmethanone
PubChem CID110203935
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
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]-quinolin-6-ylmethanone
SMILESCC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1ccc3ncccc3c1)CC2
InChIInChI=1S/C23H28N6O2/c1-15(2)29-14-18(30)13-20(29)22-26-25-21-7-9-27(10-11-28(21)22)23(31)17-5-6-19-16(12-17)4-3-8-24-19/h3-6,8,12,15,18,20,30H,7,9-11,13-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyDLABTQBVYGGCKQ-QUCCMNQESA-N
XLogP2.04
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-quinolin-6-ylmethanone with MolForge

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Launch Full Analysis

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]-(6-methoxy-3-pyridinyl)methanone
CID 110203931
[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]-quinolin-6-ylmethanone
CID 96574836
[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]-isoquinolin-1-ylmethanone
CID 110203974
[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 106839347
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-quinolin-6-ylmethanone
CID 164692394
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 72900733
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
(3-methoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622317
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
[4-(2-aminoethyl)piperazin-1-yl]-quinolin-6-ylmethanone
CID 62850573
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinolin-6-ylmethanone
CID 70774943

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]-quinolin-6-ylmethanone?
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]-quinolin-6-ylmethanone (CID 110203935) 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]-quinolin-6-ylmethanone.
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]-quinolin-6-ylmethanone?
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]-quinolin-6-ylmethanone is CC(C)N1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1ccc3ncccc3c1)CC2.
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]-quinolin-6-ylmethanone?
The InChIKey is DLABTQBVYGGCKQ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15(2)29-14-18(30)13-20(29)22-26-25-21-7-9-27(10-11-28(21)22)23(31)17-5-6-19-16(12-17)4-3-8-24-19/h3-6,8,12,15,18,20,30H,7,9-11,13-14H2,1-2H3/t18-,20+/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]-quinolin-6-ylmethanone?
[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 has a molecular weight of 420.52 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-quinolin-6-ylmethanone is sourced from PubChem (CID 110203935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).