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

C37H42N6O3 — CID 58886187

IUPAC3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(COc3cc(-c4ccc(C(=O)N5CCC(N6CCCC6)CC5)cc4)cnc3N)c2)cc1
InChIInChI=1S/C37H42N6O3/c1-41(2)32-14-12-31(13-15-32)40-36(44)29-7-5-6-26(22-29)25-46-34-23-30(24-39-35(34)38)27-8-10-28(11-9-27)37(45)43-20-16-33(17-21-43)42-18-3-4-19-42/h5-15,22-24,33H,3-4,16-21,25H2,1-2H3,(H2,38,39)(H,40,44)
InChIKeyZZHPTBOQSCEQEC-UHFFFAOYSA-N
MW618.78 g/mol
LogP5.93
Rot. Bonds9

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

3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide (PubChem CID 58886187) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide
PubChem CID58886187
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Name3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(COc3cc(-c4ccc(C(=O)N5CCC(N6CCCC6)CC5)cc4)cnc3N)c2)cc1
InChIInChI=1S/C37H42N6O3/c1-41(2)32-14-12-31(13-15-32)40-36(44)29-7-5-6-26(22-29)25-46-34-23-30(24-39-35(34)38)27-8-10-28(11-9-27)37(45)43-20-16-33(17-21-43)42-18-3-4-19-42/h5-15,22-24,33H,3-4,16-21,25H2,1-2H3,(H2,38,39)(H,40,44)
InChIKeyZZHPTBOQSCEQEC-UHFFFAOYSA-N
XLogP5.93
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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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-[4-(dimethylamino)phenyl]benzamide?
The IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide (CID 58886187) is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide.
What is the SMILES notation for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide?
The canonical SMILES for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide is CN(C)c1ccc(NC(=O)c2cccc(COc3cc(-c4ccc(C(=O)N5CCC(N6CCCC6)CC5)cc4)cnc3N)c2)cc1.
What is the InChIKey of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide?
The InChIKey is ZZHPTBOQSCEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-41(2)32-14-12-31(13-15-32)40-36(44)29-7-5-6-26(22-29)25-46-34-23-30(24-39-35(34)38)27-8-10-28(11-9-27)37(45)43-20-16-33(17-21-43)42-18-3-4-19-42/h5-15,22-24,33H,3-4,16-21,25H2,1-2H3,(H2,38,39)(H,40,44).
What are the key properties of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide?
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[4-(dimethylamino)phenyl]benzamide has a molecular weight of 618.78 g/mol, XLogP of 5.93, 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-[4-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 58886187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).