methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate

C27H26ClN5O3 — CID 90413832

IUPACmethyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1
InChIInChI=1S/C27H26ClN5O3/c1-36-27(35)18-6-4-17(5-7-18)15-33-16-31-23-9-8-19(11-24(23)33)21-12-25(30-14-22(21)28)32-26(34)20-3-2-10-29-13-20/h4-9,11-12,14,16,20,29H,2-3,10,13,15H2,1H3,(H,30,32,34)/t20-/m1/s1
InChIKeyYKADWSSRGPVKFQ-HXUWFJFHSA-N
MW503.99 g/mol
LogP4.52
Rot. Bonds6

About methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate

methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate (PubChem CID 90413832) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate
PubChem CID90413832
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Namemethyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1
InChIInChI=1S/C27H26ClN5O3/c1-36-27(35)18-6-4-17(5-7-18)15-33-16-31-23-9-8-19(11-24(23)33)21-12-25(30-14-22(21)28)32-26(34)20-3-2-10-29-13-20/h4-9,11-12,14,16,20,29H,2-3,10,13,15H2,1H3,(H,30,32,34)/t20-/m1/s1
InChIKeyYKADWSSRGPVKFQ-HXUWFJFHSA-N
XLogP4.52
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate (CID 90413832) is methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1.
What is the InChIKey of methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate?
The InChIKey is YKADWSSRGPVKFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-36-27(35)18-6-4-17(5-7-18)15-33-16-31-23-9-8-19(11-24(23)33)21-12-25(30-14-22(21)28)32-26(34)20-3-2-10-29-13-20/h4-9,11-12,14,16,20,29H,2-3,10,13,15H2,1H3,(H,30,32,34)/t20-/m1/s1.
What are the key properties of methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate?
methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate has a molecular weight of 503.99 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 90413832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).