5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C35H34N6O2 — CID 146481712

IUPAC5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C35H34N6O2/c1-24-28(17-18-29-30(24)22-43-34(29)42)31-19-40(20-32(36)38-31)21-33-37-23-41(39-33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18,23,31-32,38H,19-22,36H2,1H3/t31-,32+/m0/s1
InChIKeyAQSVADBZYQBBOE-AJQTZOPKSA-N
MW570.70 g/mol
LogP4.53
Rot. Bonds7

About 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 146481712) has the molecular formula C35H34N6O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID146481712
Molecular FormulaC35H34N6O2
Molecular Weight570.70 g/mol
Exact Mass570.27
IUPAC Name5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C35H34N6O2/c1-24-28(17-18-29-30(24)22-43-34(29)42)31-19-40(20-32(36)38-31)21-33-37-23-41(39-33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18,23,31-32,38H,19-22,36H2,1H3/t31-,32+/m0/s1
InChIKeyAQSVADBZYQBBOE-AJQTZOPKSA-N
XLogP4.53
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
CID 146481704
2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 146481788
6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 146481691
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
CID 137351128
5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351030
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 146481712) is 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C[C@H](N)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is AQSVADBZYQBBOE-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H34N6O2/c1-24-28(17-18-29-30(24)22-43-34(29)42)31-19-40(20-32(36)38-31)21-33-37-23-41(39-33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18,23,31-32,38H,19-22,36H2,1H3/t31-,32+/m0/s1.
What are the key properties of 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 570.70 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 146481712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).