3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C32H41N7O3 — CID 166095479

IUPAC3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C32H41N7O3/c1-36-21-24(19-34-36)27-17-28(33)30(42-2)18-29(27)39-11-9-22(10-12-39)20-37-13-15-38(16-14-37)25-5-3-23(4-6-25)26-7-8-31(40)35-32(26)41/h3-6,17-19,21-22,26H,7-16,20,33H2,1-2H3,(H,35,40,41)
InChIKeyVPDGFUJQCDHFTF-UHFFFAOYSA-N
MW571.73 g/mol
LogP3.24
Rot. Bonds7

About 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 166095479) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID166095479
Molecular FormulaC32H41N7O3
Molecular Weight571.73 g/mol
Exact Mass571.33
IUPAC Name3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C32H41N7O3/c1-36-21-24(19-34-36)27-17-28(33)30(42-2)18-29(27)39-11-9-22(10-12-39)20-37-13-15-38(16-14-37)25-5-3-23(4-6-25)26-7-8-31(40)35-32(26)41/h3-6,17-19,21-22,26H,7-16,20,33H2,1-2H3,(H,35,40,41)
InChIKeyVPDGFUJQCDHFTF-UHFFFAOYSA-N
XLogP3.24
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 166095479) is 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)c(-c2cnn(C)c2)cc1N.
What is the InChIKey of 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is VPDGFUJQCDHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-36-21-24(19-34-36)27-17-28(33)30(42-2)18-29(27)39-11-9-22(10-12-39)20-37-13-15-38(16-14-37)25-5-3-23(4-6-25)26-7-8-31(40)35-32(26)41/h3-6,17-19,21-22,26H,7-16,20,33H2,1-2H3,(H,35,40,41).
What are the key properties of 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 571.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 166095479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).