5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

C30H35N5O2 — CID 70893764

IUPAC5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
SMILESCC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H35N5O2/c1-23-21-25-10-6-14-31-28(25)29(30(23)37-20-7-9-24(2)36)34-16-8-15-33(18-19-34)22-26-13-17-35(32-26)27-11-4-3-5-12-27/h3-6,10-14,17,21H,7-9,15-16,18-20,22H2,1-2H3
InChIKeyJUHFZHZYOXTKHY-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.19
Rot. Bonds9

About 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (PubChem CID 70893764) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.

Molecular Properties

Compound Name5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
PubChem CID70893764
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
SMILESCC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H35N5O2/c1-23-21-25-10-6-14-31-28(25)29(30(23)37-20-7-9-24(2)36)34-16-8-15-33(18-19-34)22-26-13-17-35(32-26)27-11-4-3-5-12-27/h3-6,10-14,17,21H,7-9,15-16,18-20,22H2,1-2H3
InChIKeyJUHFZHZYOXTKHY-UHFFFAOYSA-N
XLogP5.19
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The IUPAC name of 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (CID 70893764) is 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.
What is the SMILES notation for 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The canonical SMILES for 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is CC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The InChIKey is JUHFZHZYOXTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-23-21-25-10-6-14-31-28(25)29(30(23)37-20-7-9-24(2)36)34-16-8-15-33(18-19-34)22-26-13-17-35(32-26)27-11-4-3-5-12-27/h3-6,10-14,17,21H,7-9,15-16,18-20,22H2,1-2H3.
What are the key properties of 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one has a molecular weight of 497.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is sourced from PubChem (CID 70893764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).