2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one

C26H28N4O4 — CID 71488287

IUPAC2-[[(3S)-3-[4-(4-methoxybenzoyl)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)cc1
InChIInChI=1S/C26H28N4O4/c1-34-19-8-6-17(7-9-19)25(32)18-10-13-29(14-11-18)21-12-15-30(26(21)33)16-23-27-20-4-2-3-5-22(31)24(20)28-23/h2-9,18,21H,10-16H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyNVYDBKBQXGPVQD-NRFANRHFSA-N
MW460.53 g/mol
LogP2.63
Rot. Bonds6

About 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one

2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one (PubChem CID 71488287) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one
PubChem CID71488287
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-[[(3S)-3-[4-(4-methoxybenzoyl)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)cc1
InChIInChI=1S/C26H28N4O4/c1-34-19-8-6-17(7-9-19)25(32)18-10-13-29(14-11-18)21-12-15-30(26(21)33)16-23-27-20-4-2-3-5-22(31)24(20)28-23/h2-9,18,21H,10-16H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyNVYDBKBQXGPVQD-NRFANRHFSA-N
XLogP2.63
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The IUPAC name of 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one (CID 71488287) is 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one.
What is the SMILES notation for 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The canonical SMILES for 2-[[(3S)-3-[4-(4-methoxybenzoyl)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)cc1.
What is the InChIKey of 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
The InChIKey is NVYDBKBQXGPVQD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-34-19-8-6-17(7-9-19)25(32)18-10-13-29(14-11-18)21-12-15-30(26(21)33)16-23-27-20-4-2-3-5-22(31)24(20)28-23/h2-9,18,21H,10-16H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one?
2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one has a molecular weight of 460.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one is sourced from PubChem (CID 71488287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).