3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide

C41H45N5O4 — CID 164739686

IUPAC3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)c2cncc(C(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C41H45N5O4/c1-43(2)36-15-7-30(8-16-36)26-45(28-32-11-19-38(49-5)20-12-32)40(47)34-23-35(25-42-24-34)41(48)46(29-33-13-21-39(50-6)22-14-33)27-31-9-17-37(18-10-31)44(3)4/h7-25H,26-29H2,1-6H3
InChIKeyDIQZPWISYOCDOZ-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.92
Rot. Bonds14

About 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide

3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide (PubChem CID 164739686) has the molecular formula C41H45N5O4 and a molecular weight of 671.84 g/mol. Its IUPAC name is 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
PubChem CID164739686
Molecular FormulaC41H45N5O4
Molecular Weight671.84 g/mol
Exact Mass671.35
IUPAC Name3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)c2cncc(C(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C41H45N5O4/c1-43(2)36-15-7-30(8-16-36)26-45(28-32-11-19-38(49-5)20-12-32)40(47)34-23-35(25-42-24-34)41(48)46(29-33-13-21-39(50-6)22-14-33)27-31-9-17-37(18-10-31)44(3)4/h7-25H,26-29H2,1-6H3
InChIKeyDIQZPWISYOCDOZ-UHFFFAOYSA-N
XLogP6.92
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560
5-bromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 55918848
5-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234453
[3-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]-5-(dimethylamino)phenyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 164739459
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 78837535
[6-[[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxymethyl]-2-pyridinyl]methyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 164739638
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
2-methoxy-N-[(4-methoxyphenyl)methyl]-N-propylpyrimidine-5-carboxamide
CID 50982044
2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 164739775
N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 86975589
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 164739653

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide (CID 164739686) is 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide is COc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)c2cncc(C(=O)N(Cc3ccc(OC)cc3)Cc3ccc(N(C)C)cc3)c2)cc1.
What is the InChIKey of 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide?
The InChIKey is DIQZPWISYOCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O4/c1-43(2)36-15-7-30(8-16-36)26-45(28-32-11-19-38(49-5)20-12-32)40(47)34-23-35(25-42-24-34)41(48)46(29-33-13-21-39(50-6)22-14-33)27-31-9-17-37(18-10-31)44(3)4/h7-25H,26-29H2,1-6H3.
What are the key properties of 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide?
3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide has a molecular weight of 671.84 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 164739686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).