1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine

C27H30N4O2S — CID 45171650

IUPAC1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
SMILESCc1nc(N2CCCC(NCc3cccc4ccccc34)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C27H30N4O2S/c1-19-24-13-12-23(34(2,32)33)17-26(24)30-27(29-19)31-15-6-10-22(14-16-31)28-18-21-9-5-8-20-7-3-4-11-25(20)21/h3-5,7-9,11-13,17,22,28H,6,10,14-16,18H2,1-2H3
InChIKeyXYIKGWKKNZPJOW-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.64
Rot. Bonds5

About 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine

1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine (PubChem CID 45171650) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
PubChem CID45171650
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
SMILESCc1nc(N2CCCC(NCc3cccc4ccccc34)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C27H30N4O2S/c1-19-24-13-12-23(34(2,32)33)17-26(24)30-27(29-19)31-15-6-10-22(14-16-31)28-18-21-9-5-8-20-7-3-4-11-25(20)21/h3-5,7-9,11-13,17,22,28H,6,10,14-16,18H2,1-2H3
InChIKeyXYIKGWKKNZPJOW-UHFFFAOYSA-N
XLogP4.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine?
The IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine (CID 45171650) is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine is Cc1nc(N2CCCC(NCc3cccc4ccccc34)CC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine?
The InChIKey is XYIKGWKKNZPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-19-24-13-12-23(34(2,32)33)17-26(24)30-27(29-19)31-15-6-10-22(14-16-31)28-18-21-9-5-8-20-7-3-4-11-25(20)21/h3-5,7-9,11-13,17,22,28H,6,10,14-16,18H2,1-2H3.
What are the key properties of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine?
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine has a molecular weight of 474.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine is sourced from PubChem (CID 45171650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).