3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine

C30H30FN5O — CID 44545939

IUPAC3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCc1cccc(-c2[nH]c(Cc3ccc(F)c(OCCCN(C)C)c3)nc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C30H30FN5O/c1-20-7-4-9-26(33-20)30-29(23-11-13-25-22(19-23)8-5-14-32-25)34-28(35-30)18-21-10-12-24(31)27(17-21)37-16-6-15-36(2)3/h4-5,7-14,17,19H,6,15-16,18H2,1-3H3,(H,34,35)
InChIKeyRPUOUCYLDBVTBW-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.06
Rot. Bonds9

About 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 44545939) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID44545939
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCc1cccc(-c2[nH]c(Cc3ccc(F)c(OCCCN(C)C)c3)nc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C30H30FN5O/c1-20-7-4-9-26(33-20)30-29(23-11-13-25-22(19-23)8-5-14-32-25)34-28(35-30)18-21-10-12-24(31)27(17-21)37-16-6-15-36(2)3/h4-5,7-14,17,19H,6,15-16,18H2,1-3H3,(H,34,35)
InChIKeyRPUOUCYLDBVTBW-UHFFFAOYSA-N
XLogP6.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 44545939) is 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine is Cc1cccc(-c2[nH]c(Cc3ccc(F)c(OCCCN(C)C)c3)nc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is RPUOUCYLDBVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O/c1-20-7-4-9-26(33-20)30-29(23-11-13-25-22(19-23)8-5-14-32-25)34-28(35-30)18-21-10-12-24(31)27(17-21)37-16-6-15-36(2)3/h4-5,7-14,17,19H,6,15-16,18H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 495.60 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[5-(6-methyl-2-pyridinyl)-4-quinolin-6-yl-1H-imidazol-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 44545939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).