3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide

C35H38N6O3 — CID 58886629

IUPAC3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)NCc2ccncc2)c1
InChIInChI=1S/C35H38N6O3/c36-33-32(44-24-26-4-3-5-29(20-26)34(42)39-22-25-10-14-37-15-11-25)21-30(23-38-33)27-6-8-28(9-7-27)35(43)41-18-12-31(13-19-41)40-16-1-2-17-40/h3-11,14-15,20-21,23,31H,1-2,12-13,16-19,22,24H2,(H2,36,38)(H,39,42)
InChIKeyBXRKJTPPSMJIAL-UHFFFAOYSA-N
MW590.73 g/mol
LogP4.94
Rot. Bonds9

About 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide

3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 58886629) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID58886629
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)NCc2ccncc2)c1
InChIInChI=1S/C35H38N6O3/c36-33-32(44-24-26-4-3-5-29(20-26)34(42)39-22-25-10-14-37-15-11-25)21-30(23-38-33)27-6-8-28(9-7-27)35(43)41-18-12-31(13-19-41)40-16-1-2-17-40/h3-11,14-15,20-21,23,31H,1-2,12-13,16-19,22,24H2,(H2,36,38)(H,39,42)
InChIKeyBXRKJTPPSMJIAL-UHFFFAOYSA-N
XLogP4.94
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.73
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58886588
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 58886545
[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886491
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 58885965
[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885783
[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885923
[4-[6-amino-5-(1,3-thiazol-4-ylmethoxy)-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885873
[4-[6-amino-5-[(4,6-dimethylpyrimidin-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885903
[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886121
[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885758
[4-[6-amino-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885762
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 58886629) is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1cccc(C(=O)NCc2ccncc2)c1.
What is the InChIKey of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is BXRKJTPPSMJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c36-33-32(44-24-26-4-3-5-29(20-26)34(42)39-22-25-10-14-37-15-11-25)21-30(23-38-33)27-6-8-28(9-7-27)35(43)41-18-12-31(13-19-41)40-16-1-2-17-40/h3-11,14-15,20-21,23,31H,1-2,12-13,16-19,22,24H2,(H2,36,38)(H,39,42).
What are the key properties of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide?
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 590.73 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 58886629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).