methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate

C27H33N5O4 — CID 58863186

IUPACmethyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C27H33N5O4/c1-36-25(33)19-31-23-4-2-3-5-24(23)32(27(31)35)22-10-16-30(17-11-22)26(34)21-8-14-29(15-9-21)18-20-6-12-28-13-7-20/h2-7,12-13,21-22H,8-11,14-19H2,1H3
InChIKeyQFGGQKHZMLVNSF-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate

methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate (PubChem CID 58863186) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
PubChem CID58863186
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Namemethyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C27H33N5O4/c1-36-25(33)19-31-23-4-2-3-5-24(23)32(27(31)35)22-10-16-30(17-11-22)26(34)21-8-14-29(15-9-21)18-20-6-12-28-13-7-20/h2-7,12-13,21-22H,8-11,14-19H2,1H3
InChIKeyQFGGQKHZMLVNSF-UHFFFAOYSA-N
XLogP2.45
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 142839947
1-(2-hydroxyethyl)-3-[1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 71178002
3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
CID 58863194
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
CID 58863165
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
CID 15908030
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 4657219
3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 58863156
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 70310445
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate (CID 58863186) is methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21.
What is the InChIKey of methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
The InChIKey is QFGGQKHZMLVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-36-25(33)19-31-23-4-2-3-5-24(23)32(27(31)35)22-10-16-30(17-11-22)26(34)21-8-14-29(15-9-21)18-20-6-12-28-13-7-20/h2-7,12-13,21-22H,8-11,14-19H2,1H3.
What are the key properties of methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate?
methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate has a molecular weight of 491.59 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 58863186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).