2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

C17H24N6O2 — CID 124985934

IUPAC2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C17H24N6O2/c1-21-6-8-22(9-7-21)11-17(25)4-5-23(12-17)16(24)13-2-3-14-15(10-13)19-20-18-14/h2-3,10,25H,4-9,11-12H2,1H3,(H,18,19,20)/t17-/m0/s1
InChIKeyNVDAQARIRQDONQ-KRWDZBQOSA-N
MW344.42 g/mol
LogP-0.22
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 124985934) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID124985934
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C17H24N6O2/c1-21-6-8-22(9-7-21)11-17(25)4-5-23(12-17)16(24)13-2-3-14-15(10-13)19-20-18-14/h2-3,10,25H,4-9,11-12H2,1H3,(H,18,19,20)/t17-/m0/s1
InChIKeyNVDAQARIRQDONQ-KRWDZBQOSA-N
XLogP-0.22
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245261
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
[2-(dimethylamino)pyrimidin-5-yl]-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124976429
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 124942181
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 127248073
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245263
7-(2H-benzotriazole-5-carbonyl)-2-(2-morpholin-4-ylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175642547
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 124985934) is 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NVDAQARIRQDONQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-21-6-8-22(9-7-21)11-17(25)4-5-23(12-17)16(24)13-2-3-14-15(10-13)19-20-18-14/h2-3,10,25H,4-9,11-12H2,1H3,(H,18,19,20)/t17-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 344.42 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124985934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).