3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C26H38N6O4 — CID 177302221

IUPAC3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCOC[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCNCC1
InChIInChI=1S/C26H38N6O4/c1-29-23-13-19(3-4-21(23)32(26(29)35)22-5-6-24(33)28-25(22)34)14-30-11-12-31(20(16-30)17-36-2)15-18-7-9-27-10-8-18/h3-4,13,18,20,22,27H,5-12,14-17H2,1-2H3,(H,28,33,34)/t20-,22?/m1/s1
InChIKeyBEPGPYDRFFGOCN-PSDZMVHGSA-N
MW498.63 g/mol
LogP0.45
Rot. Bonds7

About 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177302221) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177302221
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Name3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCOC[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCNCC1
InChIInChI=1S/C26H38N6O4/c1-29-23-13-19(3-4-21(23)32(26(29)35)22-5-6-24(33)28-25(22)34)14-30-11-12-31(20(16-30)17-36-2)15-18-7-9-27-10-8-18/h3-4,13,18,20,22,27H,5-12,14-17H2,1-2H3,(H,28,33,34)/t20-,22?/m1/s1
InChIKeyBEPGPYDRFFGOCN-PSDZMVHGSA-N
XLogP0.45
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177302221) is 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COC[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCNCC1.
What is the InChIKey of 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is BEPGPYDRFFGOCN-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-29-23-13-19(3-4-21(23)32(26(29)35)22-5-6-24(33)28-25(22)34)14-30-11-12-31(20(16-30)17-36-2)15-18-7-9-27-10-8-18/h3-4,13,18,20,22,27H,5-12,14-17H2,1-2H3,(H,28,33,34)/t20-,22?/m1/s1.
What are the key properties of 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 498.63 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-3-(methoxymethyl)-4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).