2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one

C27H30N4O4 — CID 71488286

IUPAC2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one
SMILESCOc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5c(=O)ccccc5[nH]4)C3=O)CC2)cc1C
InChIInChI=1S/C27H30N4O4/c1-17-15-19(7-8-23(17)35-2)26(33)18-9-12-30(13-10-18)21-11-14-31(27(21)34)16-24-28-20-5-3-4-6-22(32)25(20)29-24/h3-8,15,18,21H,9-14,16H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyDUCZLEBAUSAZOC-OAQYLSRUSA-N
MW474.56 g/mol
LogP2.94
Rot. Bonds6

About 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one

2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one (PubChem CID 71488286) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one
PubChem CID71488286
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one
SMILESCOc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5c(=O)ccccc5[nH]4)C3=O)CC2)cc1C
InChIInChI=1S/C27H30N4O4/c1-17-15-19(7-8-23(17)35-2)26(33)18-9-12-30(13-10-18)21-11-14-31(27(21)34)16-24-28-20-5-3-4-6-22(32)25(20)29-24/h3-8,15,18,21H,9-14,16H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyDUCZLEBAUSAZOC-OAQYLSRUSA-N
XLogP2.94
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The IUPAC name of 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one (CID 71488286) is 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one.
What is the SMILES notation for 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The canonical SMILES for 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one is COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5c(=O)ccccc5[nH]4)C3=O)CC2)cc1C.
What is the InChIKey of 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The InChIKey is DUCZLEBAUSAZOC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17-15-19(7-8-23(17)35-2)26(33)18-9-12-30(13-10-18)21-11-14-31(27(21)34)16-24-28-20-5-3-4-6-22(32)25(20)29-24/h3-8,15,18,21H,9-14,16H2,1-2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one has a molecular weight of 474.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one is sourced from PubChem (CID 71488286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).