4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one

C31H40N6O2 — CID 170038400

IUPAC4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one
SMILESCc1cc(CN2CCN(C)C[C@@H]2C(C)C)cc2c1CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O
InChIInChI=1S/C31H40N6O2/c1-20(2)28-16-34(4)9-10-36(28)14-22-11-21(3)27-15-37(31(38)26(27)12-22)25-8-6-7-23(13-25)29(24-17-39-18-24)30-33-32-19-35(30)5/h6-8,11-13,19-20,24,28-29H,9-10,14-18H2,1-5H3/t28-,29+/m1/s1
InChIKeyMRMKFFZFEJJQNW-WDYNHAJCSA-N
MW528.70 g/mol
LogP3.83
Rot. Bonds7

About 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one

4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one (PubChem CID 170038400) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one
PubChem CID170038400
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one
SMILESCc1cc(CN2CCN(C)C[C@@H]2C(C)C)cc2c1CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O
InChIInChI=1S/C31H40N6O2/c1-20(2)28-16-34(4)9-10-36(28)14-22-11-21(3)27-15-37(31(38)26(27)12-22)25-8-6-7-23(13-25)29(24-17-39-18-24)30-33-32-19-35(30)5/h6-8,11-13,19-20,24,28-29H,9-10,14-18H2,1-5H3/t28-,29+/m1/s1
InChIKeyMRMKFFZFEJJQNW-WDYNHAJCSA-N
XLogP3.83
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one (CID 170038400) is 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one is Cc1cc(CN2CCN(C)C[C@@H]2C(C)C)cc2c1CN(c1cccc([C@H](c3nncn3C)C3COC3)c1)C2=O.
What is the InChIKey of 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one?
The InChIKey is MRMKFFZFEJJQNW-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-20(2)28-16-34(4)9-10-36(28)14-22-11-21(3)27-15-37(31(38)26(27)12-22)25-8-6-7-23(13-25)29(24-17-39-18-24)30-33-32-19-35(30)5/h6-8,11-13,19-20,24,28-29H,9-10,14-18H2,1-5H3/t28-,29+/m1/s1.
What are the key properties of 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one?
4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one has a molecular weight of 528.70 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-2-[3-[(R)-(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170038400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).